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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C50H58F3N7O8S — CID 168760253

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 168760253) has the molecular formula C50H58F3N7O8S and a molecular weight of 974.12 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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 168760253
• Molecular Formula: C50H58F3N7O8S
• Molecular Weight: 974.12 g/mol
• Exact Mass: 973.40
• 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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)(F)F)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCC(C)(O)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C50H58F3N7O8S/c1-4-67-47-44(26-37-39(51)28-55-45(37)56-47)68-43-24-32(58-22-20-50(21-23-58)29-59(30-50)41-11-7-9-35(41)34-8-5-6-10-38(34)49(3,52)53)12-14-36(43)46(61)57-69(65,66)33-13-15-40(42(25-33)60(63)64)54-27-31-16-18-48(2,62)19-17-31/h5-6,8,10,12-15,24-26,28,31,35,41,54,62H,4,7,9,11,16-23,27,29-30H2,1-3H3,(H,55,56)(H,57,61)/t31?,35-,41-,48?/m0/s1
• InChIKey: ZBNFTYMDTVPGOG-GBTRTWNXSA-N
• XLogP: 9.62
• TPSA: 192.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.12
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 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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 168760253) 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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CCOc1nc2[nH]cc(F)c2cc1Oc1cc(N2CCC3(CC2)CN([C@H]2CCC[C@H]2c2ccccc2C(C)(F)F)C3)ccc1C(=O)NS(=O)(=O)c1ccc(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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is ZBNFTYMDTVPGOG-GBTRTWNXSA-N. The full InChI is InChI=1S/C50H58F3N7O8S/c1-4-67-47-44(26-37-39(51)28-55-45(37)56-47)68-43-24-32(58-22-20-50(21-23-58)29-59(30-50)41-11-7-9-35(41)34-8-5-6-10-38(34)49(3,52)53)12-14-36(43)46(61)57-69(65,66)33-13-15-40(42(25-33)60(63)64)54-27-31-16-18-48(2,62)19-17-31/h5-6,8,10,12-15,24-26,28,31,35,41,54,62H,4,7,9,11,16-23,27,29-30H2,1-3H3,(H,55,56)(H,57,61)/t31?,35-,41-,48?/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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 974.12 g/mol, XLogP of 9.62, 15 rotatable bonds, 4 hydrogen bond donors, and 12 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-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 168760253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).