N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H62N8O7S — CID 168761091

About N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168761091) has the molecular formula C50H62N8O7S and a molecular weight of 919.16 g/mol. Its IUPAC name is N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168761091
• Molecular Formula: C50H62N8O7S
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.45
• IUPAC Name: N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CCC2(CC1)CCN(c1ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c1)CC2
• InChI: InChI=1S/C50H62N8O7S/c1-33(2)40-7-4-5-8-41(40)43-9-6-24-57(43)36-14-19-50(20-15-36)21-25-56(26-22-50)37-10-11-42(45(28-37)65-38-27-35-16-23-51-46(35)53-31-38)48(59)55-66(63,64)39-29-44(58(61)62)47(54-32-39)52-30-34-12-17-49(3,60)18-13-34/h4-5,7-8,10-11,16,23,27-29,31-34,36,43,60H,6,9,12-15,17-22,24-26,30H2,1-3H3,(H,51,53)(H,52,54)(H,55,59)/t34?,43-,49?/m0/s1
• InChIKey: FGVFSGGFXYUMRM-JMPGPHAYSA-N
• XLogP: 9.62
• TPSA: 195.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168761091) is N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CCC2(CC1)CCN(c1ccc(C(=O)NS(=O)(=O)c3cnc(NCC4CCC(C)(O)CC4)c([N+](=O)[O-])c3)c(Oc3cnc4[nH]ccc4c3)c1)CC2.

What is the InChIKey of N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FGVFSGGFXYUMRM-JMPGPHAYSA-N. The full InChI is InChI=1S/C50H62N8O7S/c1-33(2)40-7-4-5-8-41(40)43-9-6-24-57(43)36-14-19-50(20-15-36)21-25-56(26-22-50)37-10-11-42(45(28-37)65-38-27-35-16-23-51-46(35)53-31-38)48(59)55-66(63,64)39-29-44(58(61)62)47(54-32-39)52-30-34-12-17-49(3,60)18-13-34/h4-5,7-8,10-11,16,23,27-29,31-34,36,43,60H,6,9,12-15,17-22,24-26,30H2,1-3H3,(H,51,53)(H,52,54)(H,55,59)/t34?,43-,49?/m0/s1.

What are the key properties of N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 919.16 g/mol, XLogP of 9.62, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[9-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecan-3-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168761091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).