4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide

C49H57F3N8O8S — CID 168760946

About 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide

4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide (PubChem CID 168760946) has the molecular formula C49H57F3N8O8S and a molecular weight of 975.10 g/mol. Its IUPAC name is 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide
• PubChem CID: 168760946
• Molecular Formula: C49H57F3N8O8S
• Molecular Weight: 975.10 g/mol
• Exact Mass: 974.40
• IUPAC Name: 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide
• SMILES: CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)(F)F)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C49H57F3N8O8S/c1-4-67-46-42(24-36-38(50)27-55-43(36)56-46)68-41-22-31(58-20-18-49(19-21-58)28-59(29-49)39-11-7-9-34(39)33-8-5-6-10-37(33)48(3,51)52)12-13-35(41)45(61)57-69(65,66)32-23-40(60(63)64)44(54-26-32)53-25-30-14-16-47(2,62)17-15-30/h5-6,8,10,12-13,22-24,26-27,30,34,39,62H,4,7,9,11,14-21,25,28-29H2,1-3H3,(H,53,54)(H,55,56)(H,57,61)/t30?,34-,39-,47?/m0/s1
• InChIKey: FUPKJQPMHWHAKG-WPOGAFPESA-N
• XLogP: 9.02
• 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	975.10
LogP ≤ 5	9.02
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 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide?

The IUPAC name of 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide (CID 168760946) is 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide.

What is the SMILES notation for 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide?

The canonical SMILES for 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide is CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)(F)F)C3)ccc1C(=O)NS(=O)(=O)c1cnc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide?

The InChIKey is FUPKJQPMHWHAKG-WPOGAFPESA-N. The full InChI is InChI=1S/C49H57F3N8O8S/c1-4-67-46-42(24-36-38(50)27-55-43(36)56-46)68-41-22-31(58-20-18-49(19-21-58)28-59(29-49)39-11-7-9-34(39)33-8-5-6-10-37(33)48(3,51)52)12-13-35(41)45(61)57-69(65,66)32-23-40(60(63)64)44(54-26-32)53-25-30-14-16-47(2,62)17-15-30/h5-6,8,10,12-13,22-24,26-27,30,34,39,62H,4,7,9,11,14-21,25,28-29H2,1-3H3,(H,53,54)(H,55,56)(H,57,61)/t30?,34-,39-,47?/m0/s1.

What are the key properties of 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide?

4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide has a molecular weight of 975.10 g/mol, XLogP of 9.02, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1S,2S)-2-[2-(1,1-difluoroethyl)phenyl]cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]-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]benzamide is sourced from PubChem (CID 168760946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).