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

C51H61FN8O8S — CID 168760995

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

2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168760995) has the molecular formula C51H61FN8O8S and a molecular weight of 965.16 g/mol. Its IUPAC name is 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168760995
• Molecular Formula: C51H61FN8O8S
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.43
• IUPAC Name: 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C2(C)CC2)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C51H61FN8O8S/c1-4-67-48-44(26-38-40(52)29-55-45(38)56-48)68-43-24-33(58-22-20-51(21-23-58)30-59(31-51)41-11-7-9-36(41)35-8-5-6-10-39(35)49(2)18-19-49)12-13-37(43)47(61)57-69(65,66)34-25-42(60(63)64)46(54-28-34)53-27-32-14-16-50(3,62)17-15-32/h5-6,8,10,12-13,24-26,28-29,32,36,41,62H,4,7,9,11,14-23,27,30-31H2,1-3H3,(H,53,54)(H,55,56)(H,57,61)/t32?,36-,41-,50?/m0/s1
• InChIKey: HPEZFQPWBNXAKS-LOYWJAFRSA-N
• XLogP: 8.96
• 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	965.16
LogP ≤ 5	8.96
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-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 168760995) is 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

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

The canonical SMILES for 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C2(C)CC2)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1.

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

The InChIKey is HPEZFQPWBNXAKS-LOYWJAFRSA-N. The full InChI is InChI=1S/C51H61FN8O8S/c1-4-67-48-44(26-38-40(52)29-55-45(38)56-48)68-43-24-33(58-22-20-51(21-23-58)30-59(31-51)41-11-7-9-36(41)35-8-5-6-10-39(35)49(2)18-19-49)12-13-37(43)47(61)57-69(65,66)34-25-42(60(63)64)46(54-28-34)53-27-32-14-16-50(3,62)17-15-32/h5-6,8,10,12-13,24-26,28-29,32,36,41,62H,4,7,9,11,14-23,27,30-31H2,1-3H3,(H,53,54)(H,55,56)(H,57,61)/t32?,36-,41-,50?/m0/s1.

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

2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 965.16 g/mol, XLogP of 8.96, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-ethoxy-3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[[6-[(4-hydroxy-4-methylcyclohexyl)methylamino]-5-nitro-3-pyridinyl]sulfonyl]-4-[2-[(1S,2S)-2-[2-(1-methylcyclopropyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168760995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).