5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide

C36H36ClF2N7O2 — CID 172609789

About 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide

5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide (PubChem CID 172609789) has the molecular formula C36H36ClF2N7O2 and a molecular weight of 672.18 g/mol. Its IUPAC name is 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide
• PubChem CID: 172609789
• Molecular Formula: C36H36ClF2N7O2
• Molecular Weight: 672.18 g/mol
• Exact Mass: 671.26
• IUPAC Name: 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide
• SMILES: C=C(F)C(=O)Nc1ccc(-c2c(-c3cnc(C(=O)NCC4(F)CC4)c(Cl)c3)c3c(N)ncc(C#CCN4CCCCC4)c3n2C)c(C)c1
• InChI: InChI=1S/C36H36ClF2N7O2/c1-21-16-25(44-34(47)22(2)38)9-10-26(21)32-28(24-17-27(37)30(41-19-24)35(48)43-20-36(39)11-12-36)29-31(45(32)3)23(18-42-33(29)40)8-7-15-46-13-5-4-6-14-46/h9-10,16-19H,2,4-6,11-15,20H2,1,3H3,(H2,40,42)(H,43,48)(H,44,47)
• InChIKey: QMFULXDMAJHGIS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.18
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide?

The IUPAC name of 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide (CID 172609789) is 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide is C=C(F)C(=O)Nc1ccc(-c2c(-c3cnc(C(=O)NCC4(F)CC4)c(Cl)c3)c3c(N)ncc(C#CCN4CCCCC4)c3n2C)c(C)c1.

What is the InChIKey of 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide?

The InChIKey is QMFULXDMAJHGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF2N7O2/c1-21-16-25(44-34(47)22(2)38)9-10-26(21)32-28(24-17-27(37)30(41-19-24)35(48)43-20-36(39)11-12-36)29-31(45(32)3)23(18-42-33(29)40)8-7-15-46-13-5-4-6-14-46/h9-10,16-19H,2,4-6,11-15,20H2,1,3H3,(H2,40,42)(H,43,48)(H,44,47).

What are the key properties of 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide?

5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide has a molecular weight of 672.18 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-2-[4-(2-fluoroprop-2-enoylamino)-2-methylphenyl]-1-methyl-7-(3-piperidin-1-ylprop-1-ynyl)pyrrolo[3,2-c]pyridin-3-yl]-3-chloro-N-[(1-fluorocyclopropyl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 172609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).