4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane

C48H50F2N6O7S — CID 157499064

About 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane

4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane (PubChem CID 157499064) has the molecular formula C48H50F2N6O7S and a molecular weight of 893.03 g/mol. Its IUPAC name is 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane.

Molecular Properties

• Compound Name: 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane
• PubChem CID: 157499064
• Molecular Formula: C48H50F2N6O7S
• Molecular Weight: 893.03 g/mol
• Exact Mass: 892.34
• IUPAC Name: 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane
• SMILES: C.CC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CC(F)(F)CC5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C47H46F2N6O7S.CH4/c1-46(57)19-16-29(17-20-46)26-51-40-15-13-36(24-41(40)55(58)59)63(60,61)53-45(56)39-14-10-32(23-43(39)62-35-22-33-18-21-50-44(33)52-27-35)30-8-11-34(12-9-30)54-28-47(48,49)25-42(54)38-5-3-2-4-37(38)31-6-7-31;/h2-5,8-15,18,21-24,27,29,31,42,51,57H,6-7,16-17,19-20,25-26,28H2,1H3,(H,50,52)(H,53,56);1H4
• InChIKey: BYEMXRNXSBGGQD-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 179.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane?

The IUPAC name of 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane (CID 157499064) is 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane.

What is the SMILES notation for 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane?

The canonical SMILES for 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane is C.CC1(O)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CC(F)(F)CC5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane?

The InChIKey is BYEMXRNXSBGGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F2N6O7S.CH4/c1-46(57)19-16-29(17-20-46)26-51-40-15-13-36(24-41(40)55(58)59)63(60,61)53-45(56)39-14-10-32(23-43(39)62-35-22-33-18-21-50-44(33)52-27-35)30-8-11-34(12-9-30)54-28-47(48,49)25-42(54)38-5-3-2-4-37(38)31-6-7-31;/h2-5,8-15,18,21-24,27,29,31,42,51,57H,6-7,16-17,19-20,25-26,28H2,1H3,(H,50,52)(H,53,56);1H4.

What are the key properties of 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane?

4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane has a molecular weight of 893.03 g/mol, XLogP of 10.50, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2-cyclopropylphenyl)-4,4-difluoropyrrolidin-1-yl]phenyl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide;methane is sourced from PubChem (CID 157499064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).