N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone

C86H88F4N15O6P — CID 158246433

About N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone

N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone (PubChem CID 158246433) has the molecular formula C86H88F4N15O6P and a molecular weight of 1534.71 g/mol. Its IUPAC name is N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone.

Molecular Properties

• Compound Name: N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone
• PubChem CID: 158246433
• Molecular Formula: C86H88F4N15O6P
• Molecular Weight: 1534.71 g/mol
• Exact Mass: 1533.67
• IUPAC Name: N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone
• SMILES: CN(C)[C@@H]1CCN(Cc2ccc(CC(=O)c3ccc(P(C)(C)=O)c(C#Cc4cnc5nc[nH]c5c4)c3)cc2F)C1.Cc1ccc(C(=O)Cc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc(N)n1.NCc1ccc(C#Cc2cc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)c(C4CC4)c3)ccn2)cn1
• InChI: InChI=1S/C31H33FN5O2P.C28H29N5O2.C27H26F3N5O2/c1-36(2)26-11-12-37(19-26)18-25-8-5-21(13-27(25)32)15-29(38)23-9-10-30(40(3,4)39)24(16-23)7-6-22-14-28-31(33-17-22)35-20-34-28;29-15-25-8-2-19(16-31-25)1-7-23-14-24(9-11-30-23)32-28(35)21-5-6-22(27(13-21)20-3-4-20)17-33-12-10-26(34)18-33;1-18-4-6-21(16-20(18)7-8-22-17-32-34-26(31)33-22)24(36)15-19-5-9-25(23(14-19)27(28,29)30)37-13-12-35-10-2-3-11-35/h5,8-10,13-14,16-17,20,26H,11-12,15,18-19H2,1-4H3,(H,33,34,35);2,5-6,8-9,11,13-14,16,20,26,34H,3-4,10,12,15,17-18,29H2,(H,30,32,35);4-6,9,14,16-17H,2-3,10-13,15H2,1H3,(H2,31,33,34)/t2*26-;/m11./s1
• InChIKey: GGEBDAGZHKVAOE-PMIUFOJNSA-N
• XLogP: 11.42
• TPSA: 280.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.71
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone?

The IUPAC name of N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone (CID 158246433) is N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone.

What is the SMILES notation for N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone?

The canonical SMILES for N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone is CN(C)[C@@H]1CCN(Cc2ccc(CC(=O)c3ccc(P(C)(C)=O)c(C#Cc4cnc5nc[nH]c5c4)c3)cc2F)C1.Cc1ccc(C(=O)Cc2ccc(OCCN3CCCC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc(N)n1.NCc1ccc(C#Cc2cc(NC(=O)c3ccc(CN4CC[C@@H](O)C4)c(C4CC4)c3)ccn2)cn1.

What is the InChIKey of N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone?

The InChIKey is GGEBDAGZHKVAOE-PMIUFOJNSA-N. The full InChI is InChI=1S/C31H33FN5O2P.C28H29N5O2.C27H26F3N5O2/c1-36(2)26-11-12-37(19-26)18-25-8-5-21(13-27(25)32)15-29(38)23-9-10-30(40(3,4)39)24(16-23)7-6-22-14-28-31(33-17-22)35-20-34-28;29-15-25-8-2-19(16-31-25)1-7-23-14-24(9-11-30-23)32-28(35)21-5-6-22(27(13-21)20-3-4-20)17-33-12-10-26(34)18-33;1-18-4-6-21(16-20(18)7-8-22-17-32-34-26(31)33-22)24(36)15-19-5-9-25(23(14-19)27(28,29)30)37-13-12-35-10-2-3-11-35/h5,8-10,13-14,16-17,20,26H,11-12,15,18-19H2,1-4H3,(H,33,34,35);2,5-6,8-9,11,13-14,16,20,26,34H,3-4,10,12,15,17-18,29H2,(H,30,32,35);4-6,9,14,16-17H,2-3,10-13,15H2,1H3,(H2,31,33,34)/t2*26-;/m11./s1.

What are the key properties of N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone?

N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone has a molecular weight of 1534.71 g/mol, XLogP of 11.42, 20 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-pyridinyl]-3-cyclopropyl-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzamide;1-[3-[2-(3-amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-fluorophenyl]-1-[4-dimethylphosphoryl-3-[2-(1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 158246433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).