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

C30H29F4N3O4S — CID 118113069

IUPAC2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCc1cncc(NC(=O)c2ccc3c(c2)C2(CCC(O)(C(F)(F)F)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C30H29F4N3O4S/c1-18-14-22(17-35-16-18)36-27(38)20-4-9-25-24(15-20)28(10-12-29(39,13-11-28)30(32,33)34)26(19-2-3-19)37(25)42(40,41)23-7-5-21(31)6-8-23/h4-9,14-17,19,26,39H,2-3,10-13H2,1H3,(H,36,38)
InChIKeyJTMYNSLSUCCYPT-UHFFFAOYSA-N
MW603.64 g/mol
LogP5.87
Rot. Bonds5

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

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (PubChem CID 118113069) has the molecular formula C30H29F4N3O4S and a molecular weight of 603.64 g/mol. Its IUPAC name is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
PubChem CID118113069
Molecular FormulaC30H29F4N3O4S
Molecular Weight603.64 g/mol
Exact Mass603.18
IUPAC Name2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
SMILESCc1cncc(NC(=O)c2ccc3c(c2)C2(CCC(O)(C(F)(F)F)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C30H29F4N3O4S/c1-18-14-22(17-35-16-18)36-27(38)20-4-9-25-24(15-20)28(10-12-29(39,13-11-28)30(32,33)34)26(19-2-3-19)37(25)42(40,41)23-7-5-21(31)6-8-23/h4-9,14-17,19,26,39H,2-3,10-13H2,1H3,(H,36,38)
InChIKeyJTMYNSLSUCCYPT-UHFFFAOYSA-N
XLogP5.87
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The IUPAC name of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide (CID 118113069) is 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide.
What is the SMILES notation for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The canonical SMILES for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is Cc1cncc(NC(=O)c2ccc3c(c2)C2(CCC(O)(C(F)(F)F)CC2)C(C2CC2)N3S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
The InChIKey is JTMYNSLSUCCYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O4S/c1-18-14-22(17-35-16-18)36-27(38)20-4-9-25-24(15-20)28(10-12-29(39,13-11-28)30(32,33)34)26(19-2-3-19)37(25)42(40,41)23-7-5-21(31)6-8-23/h4-9,14-17,19,26,39H,2-3,10-13H2,1H3,(H,36,38).
What are the key properties of 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide?
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methyl-3-pyridinyl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide is sourced from PubChem (CID 118113069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).