3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide

C224H224Cl2F12N50O5 — CID 160722965

IUPAC3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5OC)cn4)CC3)c2c1
InChIInChI=1S/C32H34F3N7O2.C31H32F3N7O2.C28H29FN6.C27H27ClN6.C27H26F2N6.C27H27FN6O.C26H25ClN6.C26H24F2N6/c1-21(33)32(34,35)20-44-29-15-22(6-8-26(29)30(36)43)24-18-39-31(40-19-24)42-13-11-41(12-14-42)10-4-3-5-23-17-38-28-9-7-25(37-2)16-27(23)28;1-20(32)31(33,34)19-43-28-14-21(5-7-25(28)29(35)42)23-17-38-30(39-18-23)41-12-10-40(11-13-41)9-3-4-22-16-37-27-8-6-24(36-2)15-26(22)27;1-20-15-23(29)6-8-25(20)22-18-32-28(33-19-22)35-13-11-34(12-14-35)10-4-3-5-21-17-31-27-9-7-24(30-2)16-26(21)27;1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-30-22-6-8-26-24(15-22)19(16-31-26)4-2-3-9-34-10-12-35(13-11-34)27-32-17-20(18-33-27)23-7-5-21(28)14-25(23)29;1-29-22-6-8-25-24(15-22)19(16-30-25)4-3-9-33-10-12-34(13-11-33)27-31-17-20(18-32-27)23-7-5-21(28)14-26(23)35-2;1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19;1-29-21-5-7-25-23(14-21)18(15-30-25)3-2-8-33-9-11-34(12-10-33)26-31-16-19(17-32-26)22-6-4-20(27)13-24(22)28/h6-9,15-19,21,38H,3-5,10-14,20H2,1H3,(H2,36,43);5-8,14-18,20,37H,3-4,9-13,19H2,1H3,(H2,35,42);6-9,15-19,31H,3-5,10-14H2,1H3;5-10,16-19,30H,2-4,11-15H2;5-8,14-18,31H,2-4,9-13H2;5-8,14-18,30H,3-4,9-13H2,2H3;4-9,15-18,29H,2-3,10-14H2;4-7,13-17,30H,2-3,8-12H2
InChIKeyRTINGZGGYGJTSK-UHFFFAOYSA-N
MW3995.48 g/mol
LogP44.40
Rot. Bonds63

About 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide

3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide (PubChem CID 160722965) has the molecular formula C224H224Cl2F12N50O5 and a molecular weight of 3995.48 g/mol. Its IUPAC name is 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide.

Molecular Properties

Compound Name3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
PubChem CID160722965
Molecular FormulaC224H224Cl2F12N50O5
Molecular Weight3995.48 g/mol
Exact Mass3991.80
IUPAC Name3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
SMILES[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5OC)cn4)CC3)c2c1
InChIInChI=1S/C32H34F3N7O2.C31H32F3N7O2.C28H29FN6.C27H27ClN6.C27H26F2N6.C27H27FN6O.C26H25ClN6.C26H24F2N6/c1-21(33)32(34,35)20-44-29-15-22(6-8-26(29)30(36)43)24-18-39-31(40-19-24)42-13-11-41(12-14-42)10-4-3-5-23-17-38-28-9-7-25(37-2)16-27(23)28;1-20(32)31(33,34)19-43-28-14-21(5-7-25(28)29(35)42)23-17-38-30(39-18-23)41-12-10-40(11-13-41)9-3-4-22-16-37-27-8-6-24(36-2)15-26(22)27;1-20-15-23(29)6-8-25(20)22-18-32-28(33-19-22)35-13-11-34(12-14-35)10-4-3-5-21-17-31-27-9-7-24(30-2)16-26(21)27;1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-30-22-6-8-26-24(15-22)19(16-31-26)4-2-3-9-34-10-12-35(13-11-34)27-32-17-20(18-33-27)23-7-5-21(28)14-25(23)29;1-29-22-6-8-25-24(15-22)19(16-30-25)4-3-9-33-10-12-34(13-11-33)27-31-17-20(18-32-27)23-7-5-21(28)14-26(23)35-2;1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19;1-29-21-5-7-25-23(14-21)18(15-30-25)3-2-8-33-9-11-34(12-10-33)26-31-16-19(17-32-26)22-6-4-20(27)13-24(22)28/h6-9,15-19,21,38H,3-5,10-14,20H2,1H3,(H2,36,43);5-8,14-18,20,37H,3-4,9-13,19H2,1H3,(H2,35,42);6-9,15-19,31H,3-5,10-14H2,1H3;5-10,16-19,30H,2-4,11-15H2;5-8,14-18,31H,2-4,9-13H2;5-8,14-18,30H,3-4,9-13H2,2H3;4-9,15-18,29H,2-3,10-14H2;4-7,13-17,30H,2-3,8-12H2
InChIKeyRTINGZGGYGJTSK-UHFFFAOYSA-N
XLogP44.40
TPSA533.15 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds63
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003995.48
LogP ≤ 544.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide with MolForge

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Related Compounds

2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]benzamide
CID 140880444
ethyl 2-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate;ethyl 2-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-4-methyl-1,3-oxazole-5-carboxylate
CID 160859770
3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464768
N-[5-(2,4-difluorophenyl)-2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]formamide
CID 140880447
5-isocyano-3-[4-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[4-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole;5-isocyano-3-[3-[4-[5-(5-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-2-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole;5-isocyano-3-[3-[4-[5-(6-methyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-1H-indole
CID 160811700
3-[4-[4-[5-(2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole
CID 141464770
3-[3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]propyl]-5-isocyano-1H-indole
CID 140707348
5-fluoro-3-[3-[4-(2-methoxy-5-methylpyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole;dihydrochloride
CID 22372071
2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 140707355
[3-[4-[4-(3,5-dichloro-4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indol-5-yl] carbamate
CID 67617990
3-[3-[4-[3-(5-fluoro-1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-5-methoxy-1H-indole
CID 72734844
ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 123220745

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide?
The IUPAC name of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide (CID 160722965) is 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide.
What is the SMILES notation for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide?
The canonical SMILES for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide is [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5C)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(C(N)=O)c(OCC(F)(F)C(C)F)c5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1.[C-]#[N+]c1ccc2[nH]cc(CCCN3CCN(c4ncc(-c5ccc(F)cc5OC)cn4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide?
The InChIKey is RTINGZGGYGJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N7O2.C31H32F3N7O2.C28H29FN6.C27H27ClN6.C27H26F2N6.C27H27FN6O.C26H25ClN6.C26H24F2N6/c1-21(33)32(34,35)20-44-29-15-22(6-8-26(29)30(36)43)24-18-39-31(40-19-24)42-13-11-41(12-14-42)10-4-3-5-23-17-38-28-9-7-25(37-2)16-27(23)28;1-20(32)31(33,34)19-43-28-14-21(5-7-25(28)29(35)42)23-17-38-30(39-18-23)41-12-10-40(11-13-41)9-3-4-22-16-37-27-8-6-24(36-2)15-26(22)27;1-20-15-23(29)6-8-25(20)22-18-32-28(33-19-22)35-13-11-34(12-14-35)10-4-3-5-21-17-31-27-9-7-24(30-2)16-26(21)27;1-29-24-9-10-26-25(16-24)21(17-30-26)4-2-3-11-33-12-14-34(15-13-33)27-31-18-22(19-32-27)20-5-7-23(28)8-6-20;1-30-22-6-8-26-24(15-22)19(16-31-26)4-2-3-9-34-10-12-35(13-11-34)27-32-17-20(18-33-27)23-7-5-21(28)14-25(23)29;1-29-22-6-8-25-24(15-22)19(16-30-25)4-3-9-33-10-12-34(13-11-33)27-31-17-20(18-32-27)23-7-5-21(28)14-26(23)35-2;1-28-23-8-9-25-24(15-23)20(16-29-25)3-2-10-32-11-13-33(14-12-32)26-30-17-21(18-31-26)19-4-6-22(27)7-5-19;1-29-21-5-7-25-23(14-21)18(15-30-25)3-2-8-33-9-11-34(12-10-33)26-31-16-19(17-32-26)22-6-4-20(27)13-24(22)28/h6-9,15-19,21,38H,3-5,10-14,20H2,1H3,(H2,36,43);5-8,14-18,20,37H,3-4,9-13,19H2,1H3,(H2,35,42);6-9,15-19,31H,3-5,10-14H2,1H3;5-10,16-19,30H,2-4,11-15H2;5-8,14-18,31H,2-4,9-13H2;5-8,14-18,30H,3-4,9-13H2,2H3;4-9,15-18,29H,2-3,10-14H2;4-7,13-17,30H,2-3,8-12H2.
What are the key properties of 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide?
3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide has a molecular weight of 3995.48 g/mol, XLogP of 44.40, 63 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-chlorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;3-[3-[4-[5-(2,4-difluorophenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[3-[4-[5-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-isocyano-1H-indole;3-[4-[4-[5-(4-fluoro-2-methylphenyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-isocyano-1H-indole;4-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;4-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide is sourced from PubChem (CID 160722965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).