1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

C35H33F7N4O5S — CID 118112885

IUPAC1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(C(=O)N2CCC2)c1
InChIInChI=1S/C35H33F7N4O5S/c36-26-17-23(34(37,38)39)18-43-27(26)19-44-30(47)21-7-8-28-25(16-21)32(9-11-33(49,12-10-32)35(40,41)42)29(20-5-6-20)46(28)52(50,51)24-4-1-3-22(15-24)31(48)45-13-2-14-45/h1,3-4,7-8,15-18,20,29,49H,2,5-6,9-14,19H2,(H,44,47)
InChIKeyXOSBVORZLNGSPM-UHFFFAOYSA-N
MW754.72 g/mol
LogP6.11
Rot. Bonds7

About 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide

1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118112885) has the molecular formula C35H33F7N4O5S and a molecular weight of 754.72 g/mol. Its IUPAC name is 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118112885
Molecular FormulaC35H33F7N4O5S
Molecular Weight754.72 g/mol
Exact Mass754.21
IUPAC Name1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESO=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(C(=O)N2CCC2)c1
InChIInChI=1S/C35H33F7N4O5S/c36-26-17-23(34(37,38)39)18-43-27(26)19-44-30(47)21-7-8-28-25(16-21)32(9-11-33(49,12-10-32)35(40,41)42)29(20-5-6-20)46(28)52(50,51)24-4-1-3-22(15-24)31(48)45-13-2-14-45/h1,3-4,7-8,15-18,20,29,49H,2,5-6,9-14,19H2,(H,44,47)
InChIKeyXOSBVORZLNGSPM-UHFFFAOYSA-N
XLogP6.11
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.72
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118112885) is 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is O=C(NCc1ncc(C(F)(F)F)cc1F)c1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1cccc(C(=O)N2CCC2)c1.
What is the InChIKey of 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is XOSBVORZLNGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F7N4O5S/c36-26-17-23(34(37,38)39)18-43-27(26)19-44-30(47)21-7-8-28-25(16-21)32(9-11-33(49,12-10-32)35(40,41)42)29(20-5-6-20)46(28)52(50,51)24-4-1-3-22(15-24)31(48)45-13-2-14-45/h1,3-4,7-8,15-18,20,29,49H,2,5-6,9-14,19H2,(H,44,47).
What are the key properties of 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 754.72 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azetidine-1-carbonyl)phenyl]sulfonyl-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118112885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).