4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide

C50H58F3N7O7S — CID 166832765

About 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide

4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide (PubChem CID 166832765) has the molecular formula C50H58F3N7O7S and a molecular weight of 958.12 g/mol. Its IUPAC name is 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide
• PubChem CID: 166832765
• Molecular Formula: C50H58F3N7O7S
• Molecular Weight: 958.12 g/mol
• Exact Mass: 957.41
• IUPAC Name: 4-[2-[(1R,2R)-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-nitrosophenyl]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)c1
• InChI: InChI=1S/C50H58F3N7O7S/c1-4-66-47-44(26-37-39(51)28-55-45(37)56-47)67-43-24-32(59-22-20-50(21-23-59)29-60(30-50)42-11-7-9-35(42)34-8-5-6-10-38(34)49(3,52)53)12-14-36(43)46(61)58-68(64,65)33-13-15-40(41(25-33)57-63)54-27-31-16-18-48(2,62)19-17-31/h5-6,8,10,12-15,24-26,28,31,35,42,54,62H,4,7,9,11,16-23,27,29-30H2,1-3H3,(H,55,56)(H,58,61)/t31?,35-,42-,48?/m1/s1
• InChIKey: PEKSLTAASVBBMB-CKSNPLITSA-N
• XLogP: 10.11
• TPSA: 178.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.12
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide (CID 166832765) is 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[(1R,2R)-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-nitrosophenyl]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)c1.

What is the InChIKey of 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide?

The InChIKey is PEKSLTAASVBBMB-CKSNPLITSA-N. The full InChI is InChI=1S/C50H58F3N7O7S/c1-4-66-47-44(26-37-39(51)28-55-45(37)56-47)67-43-24-32(59-22-20-50(21-23-59)29-60(30-50)42-11-7-9-35(42)34-8-5-6-10-38(34)49(3,52)53)12-14-36(43)46(61)58-68(64,65)33-13-15-40(41(25-33)57-63)54-27-31-16-18-48(2,62)19-17-31/h5-6,8,10,12-15,24-26,28,31,35,42,54,62H,4,7,9,11,16-23,27,29-30H2,1-3H3,(H,55,56)(H,58,61)/t31?,35-,42-,48?/m1/s1.

What are the key properties of 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide?

4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide has a molecular weight of 958.12 g/mol, XLogP of 10.11, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R,2R)-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-nitrosophenyl]sulfonylbenzamide is sourced from PubChem (CID 166832765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).