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

C94H94F2N12O14S2 — CID 159641744

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

4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 159641744) has the molecular formula C94H94F2N12O14S2 and a molecular weight of 1717.99 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 159641744
• Molecular Formula: C94H94F2N12O14S2
• Molecular Weight: 1717.99 g/mol
• Exact Mass: 1716.64
• IUPAC Name: 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC1(O)CCC(F)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CCC[C@@H]5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.CC1(O)CCC(F)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CCC[C@@H]5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/2C47H47FN6O7S/c2*1-46(56)19-21-47(48,22-20-46)29-51-40-17-15-36(27-42(40)54(57)58)62(59,60)52-45(55)39-16-12-32(26-43(39)61-35-25-33-18-23-49-44(33)50-28-35)30-10-13-34(14-11-30)53-24-4-7-41(53)38-6-3-2-5-37(38)31-8-9-31/h2*2-3,5-6,10-18,23,25-28,31,41,51,56H,4,7-9,19-22,24,29H2,1H3,(H,49,50)(H,52,55)/t2*41-,46?,47?/m11/s1
• InChIKey: MQLCHSBJIONPLC-GERKAVSUSA-N
• XLogP: 19.43
• TPSA: 359.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1717.99
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 159641744) is 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC1(O)CCC(F)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CCC[C@@H]5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.CC1(O)CCC(F)(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccc(N5CCC[C@@H]5c5ccccc5C5CC5)cc4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])CC1.

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

The InChIKey is MQLCHSBJIONPLC-GERKAVSUSA-N. The full InChI is InChI=1S/2C47H47FN6O7S/c2*1-46(56)19-21-47(48,22-20-46)29-51-40-17-15-36(27-42(40)54(57)58)62(59,60)52-45(55)39-16-12-32(26-43(39)61-35-25-33-18-23-49-44(33)50-28-35)30-10-13-34(14-11-30)53-24-4-7-41(53)38-6-3-2-5-37(38)31-8-9-31/h2*2-3,5-6,10-18,23,25-28,31,41,51,56H,4,7-9,19-22,24,29H2,1H3,(H,49,50)(H,52,55)/t2*41-,46?,47?/m11/s1.

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

4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1717.99 g/mol, XLogP of 19.43, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2R)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]phenyl]-N-[4-[(1-fluoro-4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 159641744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).