ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide

C46H60FN7O4 — CID 178055455

About ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide

ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide (PubChem CID 178055455) has the molecular formula C46H60FN7O4 and a molecular weight of 794.03 g/mol. Its IUPAC name is ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide.

Molecular Properties

• Compound Name: ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
• PubChem CID: 178055455
• Molecular Formula: C46H60FN7O4
• Molecular Weight: 794.03 g/mol
• Exact Mass: 793.47
• IUPAC Name: ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide
• SMILES: CC.CC.CC.Cc1nn(CCCCCC#Cc2cccc(CCCC(=O)NC(=O)C=O)c2F)c2cc(C(=O)Nc3cc4[nH]c(C5CCCN5C)cc4cn3)ccc12
• InChI: InChI=1S/C40H42FN7O4.3C2H6/c1-26-31-18-17-29(40(52)44-36-23-32-30(24-42-36)21-33(43-32)34-15-10-19-47(34)2)22-35(31)48(46-26)20-7-5-3-4-6-11-27-12-8-13-28(39(27)41)14-9-16-37(50)45-38(51)25-49;3*1-2/h8,12-13,17-18,21-25,34,43H,3-5,7,9-10,14-16,19-20H2,1-2H3,(H,42,44,52)(H,45,50,51);3*1-2H3
• InChIKey: XUCPVCJIOILBSC-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 142.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.03
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?

The IUPAC name of ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide (CID 178055455) is ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide.

What is the SMILES notation for ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?

The canonical SMILES for ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide is CC.CC.CC.Cc1nn(CCCCCC#Cc2cccc(CCCC(=O)NC(=O)C=O)c2F)c2cc(C(=O)Nc3cc4[nH]c(C5CCCN5C)cc4cn3)ccc12.

What is the InChIKey of ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?

The InChIKey is XUCPVCJIOILBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O4.3C2H6/c1-26-31-18-17-29(40(52)44-36-23-32-30(24-42-36)21-33(43-32)34-15-10-19-47(34)2)22-35(31)48(46-26)20-7-5-3-4-6-11-27-12-8-13-28(39(27)41)14-9-16-37(50)45-38(51)25-49;3*1-2/h8,12-13,17-18,21-25,34,43H,3-5,7,9-10,14-16,19-20H2,1-2H3,(H,42,44,52)(H,45,50,51);3*1-2H3.

What are the key properties of ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide?

ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide has a molecular weight of 794.03 g/mol, XLogP of 9.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[7-[2-fluoro-3-[4-(oxaldehydoylamino)-4-oxobutyl]phenyl]hept-6-ynyl]-3-methyl-N-[2-(1-methylpyrrolidin-2-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]indazole-6-carboxamide is sourced from PubChem (CID 178055455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).