3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one

C151H146F15N29O5 — CID 158751476

IUPAC3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one
SMILESCNc1nc2cc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)ccn2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2nc(N)nc2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2n1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(n1)C=CC2
InChIInChI=1S/C32H31F3N4O.C31H30F3N5O.C30H30F3N7O.C29H28F3N7O.C29H27F3N6O/c1-22-6-7-23(16-25(22)10-11-27-20-36-30-4-3-5-31(30)37-27)17-28(40)18-24-8-9-26(29(19-24)32(33,34)35)21-39-14-12-38(2)13-15-39;1-21-3-4-22(13-25(21)7-6-24-14-27-19-36-37-30(27)35-18-24)15-28(40)16-23-5-8-26(29(17-23)31(32,33)34)20-39-11-9-38(2)10-12-39;1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39;1-19-3-5-22(16-21(19)6-4-20-9-10-39-26(15-20)35-28(33)36-39)27(40)34-24-8-7-23(25(17-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-9,16,19-20H,4,12-15,17-18,21H2,1-2H3;3-5,8,13-14,17-19H,9-12,15-16,20H2,1-2H3,(H,35,36,37);4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41);3,5,7-10,15-17H,11-14,18H2,1-2H3,(H2,33,36)(H,34,40);3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39)
InChIKeyINNNWBCBKBPDAS-UHFFFAOYSA-N
MW2732.00 g/mol
LogP22.88
Rot. Bonds25

About 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one

3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one (PubChem CID 158751476) has the molecular formula C151H146F15N29O5 and a molecular weight of 2732.00 g/mol. Its IUPAC name is 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one.

Molecular Properties

Compound Name3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one
PubChem CID158751476
Molecular FormulaC151H146F15N29O5
Molecular Weight2732.00 g/mol
Exact Mass2730.18
IUPAC Name3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one
SMILESCNc1nc2cc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)ccn2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2nc(N)nc2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2n1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(n1)C=CC2
InChIInChI=1S/C32H31F3N4O.C31H30F3N5O.C30H30F3N7O.C29H28F3N7O.C29H27F3N6O/c1-22-6-7-23(16-25(22)10-11-27-20-36-30-4-3-5-31(30)37-27)17-28(40)18-24-8-9-26(29(19-24)32(33,34)35)21-39-14-12-38(2)13-15-39;1-21-3-4-22(13-25(21)7-6-24-14-27-19-36-37-30(27)35-18-24)15-28(40)16-23-5-8-26(29(17-23)31(32,33)34)20-39-11-9-38(2)10-12-39;1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39;1-19-3-5-22(16-21(19)6-4-20-9-10-39-26(15-20)35-28(33)36-39)27(40)34-24-8-7-23(25(17-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-9,16,19-20H,4,12-15,17-18,21H2,1-2H3;3-5,8,13-14,17-19H,9-12,15-16,20H2,1-2H3,(H,35,36,37);4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41);3,5,7-10,15-17H,11-14,18H2,1-2H3,(H2,33,36)(H,34,40);3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39)
InChIKeyINNNWBCBKBPDAS-UHFFFAOYSA-N
XLogP22.88
TPSA361.19 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002732.00
LogP ≤ 522.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one with MolForge

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Related Compounds

CID 71451817
CID 71451817
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453675
4-fluoro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453676
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71457181
4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71459004
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-phenyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562524
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71460846
US11746110, Example 15
CID 146312064
US11746110, Example 5
CID 146312088
5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one?
The IUPAC name of 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one (CID 158751476) is 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one.
What is the SMILES notation for 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one?
The canonical SMILES for 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one is CNc1nc2cc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)ccn2n1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccn2nc(N)nc2c1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ccc2n1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1.Cc1ccc(CC(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(n1)C=CC2.
What is the InChIKey of 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one?
The InChIKey is INNNWBCBKBPDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O.C31H30F3N5O.C30H30F3N7O.C29H28F3N7O.C29H27F3N6O/c1-22-6-7-23(16-25(22)10-11-27-20-36-30-4-3-5-31(30)37-27)17-28(40)18-24-8-9-26(29(19-24)32(33,34)35)21-39-14-12-38(2)13-15-39;1-21-3-4-22(13-25(21)7-6-24-14-27-19-36-37-30(27)35-18-24)15-28(40)16-23-5-8-26(29(17-23)31(32,33)34)20-39-11-9-38(2)10-12-39;1-20-4-6-23(17-22(20)7-5-21-10-11-40-27(16-21)36-29(34-2)37-40)28(41)35-25-9-8-24(26(18-25)30(31,32)33)19-39-14-12-38(3)13-15-39;1-19-3-5-22(16-21(19)6-4-20-9-10-39-26(15-20)35-28(33)36-39)27(40)34-24-8-7-23(25(17-24)29(30,31)32)18-38-13-11-37(2)12-14-38;1-19-3-4-21(15-20(19)5-8-24-17-34-27-26(35-24)9-10-33-27)28(39)36-23-7-6-22(25(16-23)29(30,31)32)18-38-13-11-37(2)12-14-38/h3,5-9,16,19-20H,4,12-15,17-18,21H2,1-2H3;3-5,8,13-14,17-19H,9-12,15-16,20H2,1-2H3,(H,35,36,37);4,6,8-11,16-18H,12-15,19H2,1-3H3,(H,34,37)(H,35,41);3,5,7-10,15-17H,11-14,18H2,1-2H3,(H2,33,36)(H,34,40);3-4,6-7,9-10,15-17H,11-14,18H2,1-2H3,(H,33,34)(H,36,39).
What are the key properties of 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one?
3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one has a molecular weight of 2732.00 g/mol, XLogP of 22.88, 25 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(7H-cyclopenta[b]pyrazin-3-yl)ethynyl]-4-methylphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]propan-2-one;4-methyl-3-[2-[2-(methylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(5H-pyrrolo[2,3-b]pyrazin-2-yl)ethynyl]benzamide;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]phenyl]propan-2-one is sourced from PubChem (CID 158751476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).