tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

C73H74Cl2F12N20O10 — CID 175420639

IUPACtert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.CN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1
InChIInChI=1S/C39H41ClF6N10O6.C34H33ClF6N10O4/c1-37(2,3)62-36(61)55-12-10-22(11-13-55)33(58)53-14-16-54(17-15-53)34(59)25-8-6-23(18-27(25)40)49-32(57)31-48-20-28(52(31)5)26-21-56(50-30(26)38(41,42)43)29-9-7-24(19-47-29)51(4)35(60)39(44,45)46;1-47(32(55)34(39,40)41)21-4-6-26(43-16-21)51-18-23(27(46-51)33(36,37)38)25-17-44-28(48(25)2)29(52)45-20-3-5-22(24(35)15-20)31(54)50-13-11-49(12-14-50)30(53)19-7-9-42-10-8-19/h6-9,18-22H,10-17H2,1-5H3,(H,49,57);3-6,15-19,42H,7-14H2,1-2H3,(H,45,52)
InChIKeySBSDONGTWWTXKK-UHFFFAOYSA-N
MW1690.41 g/mol
LogP10.45
Rot. Bonds14

About tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide

tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (PubChem CID 175420639) has the molecular formula C73H74Cl2F12N20O10 and a molecular weight of 1690.41 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
PubChem CID175420639
Molecular FormulaC73H74Cl2F12N20O10
Molecular Weight1690.41 g/mol
Exact Mass1688.51
IUPAC Nametert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide
SMILESCN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.CN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1
InChIInChI=1S/C39H41ClF6N10O6.C34H33ClF6N10O4/c1-37(2,3)62-36(61)55-12-10-22(11-13-55)33(58)53-14-16-54(17-15-53)34(59)25-8-6-23(18-27(25)40)49-32(57)31-48-20-28(52(31)5)26-21-56(50-30(26)38(41,42)43)29-9-7-24(19-47-29)51(4)35(60)39(44,45)46;1-47(32(55)34(39,40)41)21-4-6-26(43-16-21)51-18-23(27(46-51)33(36,37)38)25-17-44-28(48(25)2)29(52)45-20-3-5-22(24(35)15-20)31(54)50-13-11-49(12-14-50)30(53)19-7-9-42-10-8-19/h6-9,18-22H,10-17H2,1-5H3,(H,49,57);3-6,15-19,42H,7-14H2,1-2H3,(H,45,52)
InChIKeySBSDONGTWWTXKK-UHFFFAOYSA-N
XLogP10.45
TPSA318.69 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001690.41
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The IUPAC name of tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide (CID 175420639) is tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide.
What is the SMILES notation for tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The canonical SMILES for tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is CN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCN(C(=O)OC(C)(C)C)CC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.CN(C(=O)C(F)(F)F)c1ccc(-n2cc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)C6CCNCC6)CC5)c(Cl)c4)n3C)c(C(F)(F)F)n2)nc1.
What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
The InChIKey is SBSDONGTWWTXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF6N10O6.C34H33ClF6N10O4/c1-37(2,3)62-36(61)55-12-10-22(11-13-55)33(58)53-14-16-54(17-15-53)34(59)25-8-6-23(18-27(25)40)49-32(57)31-48-20-28(52(31)5)26-21-56(50-30(26)38(41,42)43)29-9-7-24(19-47-29)51(4)35(60)39(44,45)46;1-47(32(55)34(39,40)41)21-4-6-26(43-16-21)51-18-23(27(46-51)33(36,37)38)25-17-44-28(48(25)2)29(52)45-20-3-5-22(24(35)15-20)31(54)50-13-11-49(12-14-50)30(53)19-7-9-42-10-8-19/h6-9,18-22H,10-17H2,1-5H3,(H,49,57);3-6,15-19,42H,7-14H2,1-2H3,(H,45,52).
What are the key properties of tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide?
tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide has a molecular weight of 1690.41 g/mol, XLogP of 10.45, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-chloro-4-[[1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidine-1-carboxylate;N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methyl-5-[1-[5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-3-(trifluoromethyl)pyrazol-4-yl]imidazole-2-carboxamide is sourced from PubChem (CID 175420639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).