N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide

C119H100F10N24O4 — CID 157294126

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Cc3nc(-c4cccnc4)c4[nH]ccc4n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C33H32F3N7O.C31H27N7O.C28H22F3N5O.C27H19F4N5O/c1-21-5-6-22(16-25(21)17-29-40-28-9-11-38-31(28)30(41-29)23-4-3-10-37-19-23)32(44)39-26-8-7-24(27(18-26)33(34,35)36)20-43-14-12-42(2)13-15-43;1-19-11-25(15-26(12-19)38-17-21(3)34-18-38)35-31(39)22-7-6-20(2)24(13-22)14-28-36-27-8-10-33-30(27)29(37-28)23-5-4-9-32-16-23;1-16-5-7-18(27(37)35-23-14-21(28(29,30)31)8-6-17(23)2)12-20(16)13-24-34-22-9-11-33-26(22)25(36-24)19-4-3-10-32-15-19;1-15-4-5-16(26(37)35-22-13-19(27(29,30)31)6-7-20(22)28)11-18(15)12-23-34-21-8-10-33-25(21)24(36-23)17-3-2-9-32-14-17/h3-11,16,18-19,38H,12-15,17,20H2,1-2H3,(H,39,44);4-13,15-18,33H,14H2,1-3H3,(H,35,39);3-12,14-15,33H,13H2,1-2H3,(H,35,37);2-11,13-14,33H,12H2,1H3,(H,35,37)
InChIKeyBBDIGZMISFFZHY-UHFFFAOYSA-N
MW2120.25 g/mol
LogP24.74
Rot. Bonds23

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide (PubChem CID 157294126) has the molecular formula C119H100F10N24O4 and a molecular weight of 2120.25 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
PubChem CID157294126
Molecular FormulaC119H100F10N24O4
Molecular Weight2120.25 g/mol
Exact Mass2118.82
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide
SMILESCc1cc(NC(=O)c2ccc(C)c(Cc3nc(-c4cccnc4)c4[nH]ccc4n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1
InChIInChI=1S/C33H32F3N7O.C31H27N7O.C28H22F3N5O.C27H19F4N5O/c1-21-5-6-22(16-25(21)17-29-40-28-9-11-38-31(28)30(41-29)23-4-3-10-37-19-23)32(44)39-26-8-7-24(27(18-26)33(34,35)36)20-43-14-12-42(2)13-15-43;1-19-11-25(15-26(12-19)38-17-21(3)34-18-38)35-31(39)22-7-6-20(2)24(13-22)14-28-36-27-8-10-33-30(27)29(37-28)23-5-4-9-32-16-23;1-16-5-7-18(27(37)35-23-14-21(28(29,30)31)8-6-17(23)2)12-20(16)13-24-34-22-9-11-33-26(22)25(36-24)19-4-3-10-32-15-19;1-15-4-5-16(26(37)35-22-13-19(27(29,30)31)6-7-20(22)28)11-18(15)12-23-34-21-8-10-33-25(21)24(36-23)17-3-2-9-32-14-17/h3-11,16,18-19,38H,12-15,17,20H2,1-2H3,(H,39,44);4-13,15-18,33H,14H2,1-3H3,(H,35,39);3-12,14-15,33H,13H2,1-2H3,(H,35,37);2-11,13-14,33H,12H2,1H3,(H,35,37)
InChIKeyBBDIGZMISFFZHY-UHFFFAOYSA-N
XLogP24.74
TPSA358.54 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002120.25
LogP ≤ 524.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide with MolForge

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Related Compounds

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US11352354, Example V-c-22
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2,4-dimethyl-5-[(Z)-[6-[[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
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4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
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N-[4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)imidazol-2-yl]amino]phenyl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
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3-[4-(methylaminomethyl)imidazol-1-yl]-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
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3-imidazol-1-yl-N-[4-methyl-3-(9H-pyrimido[4,5-b]indol-7-yl)phenyl]-5-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide (CID 157294126) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide is Cc1cc(NC(=O)c2ccc(C)c(Cc3nc(-c4cccnc4)c4[nH]ccc4n3)c2)cc(-n2cnc(C)c2)c1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Cc1nc(-c2cccnc2)c2[nH]ccc2n1.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
The InChIKey is BBDIGZMISFFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O.C31H27N7O.C28H22F3N5O.C27H19F4N5O/c1-21-5-6-22(16-25(21)17-29-40-28-9-11-38-31(28)30(41-29)23-4-3-10-37-19-23)32(44)39-26-8-7-24(27(18-26)33(34,35)36)20-43-14-12-42(2)13-15-43;1-19-11-25(15-26(12-19)38-17-21(3)34-18-38)35-31(39)22-7-6-20(2)24(13-22)14-28-36-27-8-10-33-30(27)29(37-28)23-5-4-9-32-16-23;1-16-5-7-18(27(37)35-23-14-21(28(29,30)31)8-6-17(23)2)12-20(16)13-24-34-22-9-11-33-26(22)25(36-24)19-4-3-10-32-15-19;1-15-4-5-16(26(37)35-22-13-19(27(29,30)31)6-7-20(22)28)11-18(15)12-23-34-21-8-10-33-25(21)24(36-23)17-3-2-9-32-14-17/h3-11,16,18-19,38H,12-15,17,20H2,1-2H3,(H,39,44);4-13,15-18,33H,14H2,1-3H3,(H,35,39);3-12,14-15,33H,13H2,1-2H3,(H,35,37);2-11,13-14,33H,12H2,1H3,(H,35,37).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide has a molecular weight of 2120.25 g/mol, XLogP of 24.74, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide is sourced from PubChem (CID 157294126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).