N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C49H60FN7O5S — CID 167047480

About N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 167047480) has the molecular formula C49H60FN7O5S and a molecular weight of 878.13 g/mol. Its IUPAC name is N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 167047480
• Molecular Formula: C49H60FN7O5S
• Molecular Weight: 878.13 g/mol
• Exact Mass: 877.44
• IUPAC Name: N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c(N)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1
• InChI: InChI=1S/C49H60FN7O5S/c1-31(2)37-7-4-5-8-38(37)42-9-6-22-57(42)34-27-49(28-34)19-23-56(24-20-49)43-13-11-39(45(44(43)50)62-35-25-33-16-21-52-46(33)54-30-35)47(58)55-63(60,61)36-10-12-41(40(51)26-36)53-29-32-14-17-48(3,59)18-15-32/h4-5,7-8,10-13,16,21,25-26,30-32,34,42,53,59H,6,9,14-15,17-20,22-24,27-29,51H2,1-3H3,(H,52,54)(H,55,58)/t32?,42-,48?/m0/s1
• InChIKey: FHYHWCQBEHBURL-YLSCXNEQSA-N
• XLogP: 9.26
• TPSA: 165.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.13
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 167047480) is N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c(N)c4)c(Oc4cnc5[nH]ccc5c4)c3F)CC2)C1.

What is the InChIKey of N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is FHYHWCQBEHBURL-YLSCXNEQSA-N. The full InChI is InChI=1S/C49H60FN7O5S/c1-31(2)37-7-4-5-8-38(37)42-9-6-22-57(42)34-27-49(28-34)19-23-56(24-20-49)43-13-11-39(45(44(43)50)62-35-25-33-16-21-52-46(33)54-30-35)47(58)55-63(60,61)36-10-12-41(40(51)26-36)53-29-32-14-17-48(3,59)18-15-32/h4-5,7-8,10-13,16,21,25-26,30-32,34,42,53,59H,6,9,14-15,17-20,22-24,27-29,51H2,1-3H3,(H,52,54)(H,55,58)/t32?,42-,48?/m0/s1.

What are the key properties of N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 878.13 g/mol, XLogP of 9.26, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-amino-4-[(4-hydroxy-4-methylcyclohexyl)methylamino]phenyl]sulfonyl-3-fluoro-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 167047480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).