bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

C76H60Cl7F4N13O7 — CID 157156393

About bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride

bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (PubChem CID 157156393) has the molecular formula C76H60Cl7F4N13O7 and a molecular weight of 1592.57 g/mol. Its IUPAC name is bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.

Molecular Properties

• Compound Name: bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
• PubChem CID: 157156393
• Molecular Formula: C76H60Cl7F4N13O7
• Molecular Weight: 1592.57 g/mol
• Exact Mass: 1588.26
• IUPAC Name: bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride
• SMILES: C.Cl.NCc1cc2c(Cl)c[nH]c2nc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF
• InChI: InChI=1S/2C25H17Cl2FN4O2.C16H11ClN2O3.C8H7ClFN3.CH3F.CH4.ClH/c2*26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;9-6-3-12-8-5(6)1-4(2-11)7(10)13-8;1-2;;/h2*1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1,3H,2,11H2,(H,12,13);1H3;1H4;1H/i;;;;1D
• InChIKey: CWGIASLEGMEYQA-VOEPQHRLSA-N
• XLogP: 16.86
• TPSA: 286.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.57
LogP ≤ 5	16.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?

The IUPAC name of bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride (CID 157156393) is bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride.

What is the SMILES notation for bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?

The canonical SMILES for bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is C.Cl.NCc1cc2c(Cl)c[nH]c2nc1F.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.O=C(O)c1ccnc(Cn2cc3cc(Cl)ccc3cc2=O)c1.[2H]CF.

What is the InChIKey of bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?

The InChIKey is CWGIASLEGMEYQA-VOEPQHRLSA-N. The full InChI is InChI=1S/2C25H17Cl2FN4O2.C16H11ClN2O3.C8H7ClFN3.CH3F.CH4.ClH/c2*26-18-2-1-14-8-24(33)32(12-17(14)5-18)13-19-6-15(3-4-29-19)25(34)31-10-16-7-20-21(27)11-30-23(20)9-22(16)28;17-13-2-1-10-7-15(20)19(8-12(10)5-13)9-14-6-11(16(21)22)3-4-18-14;9-6-3-12-8-5(6)1-4(2-11)7(10)13-8;1-2;;/h2*1-9,11-12,30H,10,13H2,(H,31,34);1-8H,9H2,(H,21,22);1,3H,2,11H2,(H,12,13);1H3;1H4;1H/i;;;;1D;;.

What are the key properties of bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride?

bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride has a molecular weight of 1592.57 g/mol, XLogP of 16.86, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxamide);(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methanamine;2-[(7-chloro-3-oxoisoquinolin-2-yl)methyl]pyridine-4-carboxylic acid;deuterio(fluoro)methane;methane;hydrochloride is sourced from PubChem (CID 157156393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).