(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride

C70H52Cl7N21O4 — CID 157492907

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride

(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride (PubChem CID 157492907) has the molecular formula C70H52Cl7N21O4 and a molecular weight of 1499.50 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride.

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride
• PubChem CID: 157492907
• Molecular Formula: C70H52Cl7N21O4
• Molecular Weight: 1499.50 g/mol
• Exact Mass: 1495.23
• 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride
• SMILES: C.Cl.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.NCc1cnc2[nH]cc(Cl)c2c1
• InChI: InChI=1S/2C23H15Cl2N7O.C15H9ClN4O2.C8H8ClN3.CH4.ClH/c2*24-16-5-15-3-13(1-2-20(15)27-9-16)11-32-12-18(21(6-26)31-32)23(33)30-8-14-4-17-19(25)10-29-22(17)28-7-14;16-11-4-10-3-9(1-2-13(10)18-6-11)7-20-8-12(15(21)22)14(5-17)19-20;9-7-4-12-8-6(7)1-5(2-10)3-11-8;;/h2*1-5,7,9-10,12H,8,11H2,(H,28,29)(H,30,33);1-4,6,8H,7H2,(H,21,22);1,3-4H,2,10H2,(H,11,12);1H4;1H
• InChIKey: JEMIYZZEEHJVAU-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 371.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.50
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride?

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride (CID 157492907) 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride.

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride?

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride is C.Cl.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)NCc1cnc2[nH]cc(Cl)c2c1.N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1C(=O)O.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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride?

The InChIKey is JEMIYZZEEHJVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H15Cl2N7O.C15H9ClN4O2.C8H8ClN3.CH4.ClH/c2*24-16-5-15-3-13(1-2-20(15)27-9-16)11-32-12-18(21(6-26)31-32)23(33)30-8-14-4-17-19(25)10-29-22(17)28-7-14;16-11-4-10-3-9(1-2-13(10)18-6-11)7-20-8-12(15(21)22)14(5-17)19-20;9-7-4-12-8-6(7)1-5(2-10)3-11-8;;/h2*1-5,7,9-10,12H,8,11H2,(H,28,29)(H,30,33);1-4,6,8H,7H2,(H,21,22);1,3-4H,2,10H2,(H,11,12);1H4;1H.

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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride?

(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;bis(N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride has a molecular weight of 1499.50 g/mol, XLogP of 14.36, 14 rotatable bonds, 7 hydrogen bond donors, and 19 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]-1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxamide);1-[(3-chloroquinolin-6-yl)methyl]-3-cyanopyrazole-4-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 157492907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).