(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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid

C72H53Cl6N15O4 — CID 159143825

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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (PubChem CID 159143825) has the molecular formula C72H53Cl6N15O4 and a molecular weight of 1405.03 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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• PubChem CID: 159143825
• Molecular Formula: C72H53Cl6N15O4
• Molecular Weight: 1405.03 g/mol
• Exact Mass: 1401.25
• 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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid
• SMILES: NCc1cnc2[nH]cc(Cl)c2c1.O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
• InChI: InChI=1S/2C24H17Cl2N5O.C16H11ClN2O2.C8H8ClN3/c2*25-18-8-17-5-14(1-2-22(17)28-12-18)6-19-9-16(3-4-27-19)24(32)31-11-15-7-20-21(26)13-30-23(20)29-10-15;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;9-7-4-12-8-6(7)1-5(2-10)3-11-8/h2*1-5,7-10,12-13H,6,11H2,(H,29,30)(H,31,32);1-5,7-9H,6H2,(H,20,21);1,3-4H,2,10H2,(H,11,12)
• InChIKey: KIKVRMDVHCWVHO-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 284.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.03
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid (CID 159143825) 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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is NCc1cnc2[nH]cc(Cl)c2c1.O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.O=C(O)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.

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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid?

The InChIKey is KIKVRMDVHCWVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H17Cl2N5O.C16H11ClN2O2.C8H8ClN3/c2*25-18-8-17-5-14(1-2-22(17)28-12-18)6-19-9-16(3-4-27-19)24(32)31-11-15-7-20-21(26)13-30-23(20)29-10-15;17-13-7-12-5-10(1-2-15(12)19-9-13)6-14-8-11(16(20)21)3-4-18-14;9-7-4-12-8-6(7)1-5(2-10)3-11-8/h2*1-5,7-10,12-13H,6,11H2,(H,29,30)(H,31,32);1-5,7-9H,6H2,(H,20,21);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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid has a molecular weight of 1405.03 g/mol, XLogP of 15.91, 14 rotatable bonds, 7 hydrogen bond donors, and 13 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-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide);2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159143825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).