2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C51H63FN8O8S — CID 168760682

About 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760682) has the molecular formula C51H63FN8O8S and a molecular weight of 967.18 g/mol. Its IUPAC name is 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760682
• Molecular Formula: C51H63FN8O8S
• Molecular Weight: 967.18 g/mol
• Exact Mass: 966.45
• IUPAC Name: 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)Oc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@@H]2CCC[C@@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C51H63FN8O8S/c1-31(2)36-9-6-7-10-37(36)38-11-8-12-42(38)59-29-51(30-59)19-21-58(22-20-51)34-13-14-39(44(23-34)68-45-25-40-41(52)28-55-46(40)56-49(45)67-32(3)4)48(61)57-69(65,66)35-24-43(60(63)64)47(54-27-35)53-26-33-15-17-50(5,62)18-16-33/h6-7,9-10,13-14,23-25,27-28,31-33,38,42,62H,8,11-12,15-22,26,29-30H2,1-5H3,(H,53,54)(H,55,56)(H,57,61)/t33?,38-,42-,50?/m1/s1
• InChIKey: ZUHHFJRPTITMKJ-GAAPSPQWSA-N
• XLogP: 9.42
• TPSA: 205.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.18
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760682) is 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)Oc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@@H]2CCC[C@@H]2c2ccccc2C(C)C)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is ZUHHFJRPTITMKJ-GAAPSPQWSA-N. The full InChI is InChI=1S/C51H63FN8O8S/c1-31(2)36-9-6-7-10-37(36)38-11-8-12-42(38)59-29-51(30-59)19-21-58(22-20-51)34-13-14-39(44(23-34)68-45-25-40-41(52)28-55-46(40)56-49(45)67-32(3)4)48(61)57-69(65,66)35-24-43(60(63)64)47(54-27-35)53-26-33-15-17-50(5,62)18-16-33/h6-7,9-10,13-14,23-25,27-28,31-33,38,42,62H,8,11-12,15-22,26,29-30H2,1-5H3,(H,53,54)(H,55,56)(H,57,61)/t33?,38-,42-,50?/m1/s1.

What are the key properties of 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 967.18 g/mol, XLogP of 9.42, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluoro-6-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1R,2R)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).