(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid

C78H59Cl3N18O4 — CID 159163091

About (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid

(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 159163091) has the molecular formula C78H59Cl3N18O4 and a molecular weight of 1418.81 g/mol. Its IUPAC name is (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• PubChem CID: 159163091
• Molecular Formula: C78H59Cl3N18O4
• Molecular Weight: 1418.81 g/mol
• Exact Mass: 1416.40
• IUPAC Name: (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• SMILES: Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)O)ccn3)cc2c1.NCc1cnc2[nH]cc(Cl)c2c1
• InChI: InChI=1S/2C26H19ClN6O.C18H13N3O2.C8H8ClN3/c2*1-15-4-19-5-16(6-20(10-28)24(19)30-11-15)7-21-9-18(2-3-29-21)26(34)33-13-17-8-22-23(27)14-32-25(22)31-12-17;1-11-4-14-5-12(6-15(9-19)17(14)21-10-11)7-16-8-13(18(22)23)2-3-20-16;9-7-4-12-8-6(7)1-5(2-10)3-11-8/h2*2-6,8-9,11-12,14H,7,13H2,1H3,(H,31,32)(H,33,34);2-6,8,10H,7H2,1H3,(H,22,23);1,3-4H,2,10H2,(H,11,12)
• InChIKey: KKSYBKFYJUOMBY-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 356.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1418.81
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The IUPAC name of (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 159163091) is (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid.

What is the SMILES notation for (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The canonical SMILES for (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid is Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)NCc4cnc5[nH]cc(Cl)c5c4)ccn3)cc2c1.Cc1cnc2c(C#N)cc(Cc3cc(C(=O)O)ccn3)cc2c1.NCc1cnc2[nH]cc(Cl)c2c1.

What is the InChIKey of (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The InChIKey is KKSYBKFYJUOMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H19ClN6O.C18H13N3O2.C8H8ClN3/c2*1-15-4-19-5-16(6-20(10-28)24(19)30-11-15)7-21-9-18(2-3-29-21)26(34)33-13-17-8-22-23(27)14-32-25(22)31-12-17;1-11-4-14-5-12(6-15(9-19)17(14)21-10-11)7-16-8-13(18(22)23)2-3-20-16;9-7-4-12-8-6(7)1-5(2-10)3-11-8/h2*2-6,8-9,11-12,14H,7,13H2,1H3,(H,31,32)(H,33,34);2-6,8,10H,7H2,1H3,(H,22,23);1,3-4H,2,10H2,(H,11,12).

What are the key properties of (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1418.81 g/mol, XLogP of 14.49, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(8-cyano-3-methylquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159163091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).