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

C29H27F4N3O4S — CID 162656174

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C29H27F4N3O4S/c30-20-5-8-22(9-6-20)41(39,40)36-24-10-7-21(35-26(37)19-2-1-15-34-17-19)16-23(24)27(25(36)18-3-4-18)11-13-28(38,14-12-27)29(31,32)33/h1-2,5-10,15-18,25,38H,3-4,11-14H2,(H,35,37)
InChIKeyZBTKUCKWUZDEHZ-UHFFFAOYSA-N
MW589.61 g/mol
LogP5.57
Rot. Bonds5

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide (PubChem CID 162656174) has the molecular formula C29H27F4N3O4S and a molecular weight of 589.61 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
PubChem CID162656174
Molecular FormulaC29H27F4N3O4S
Molecular Weight589.61 g/mol
Exact Mass589.17
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C29H27F4N3O4S/c30-20-5-8-22(9-6-20)41(39,40)36-24-10-7-21(35-26(37)19-2-1-15-34-17-19)16-23(24)27(25(36)18-3-4-18)11-13-28(38,14-12-27)29(31,32)33/h1-2,5-10,15-18,25,38H,3-4,11-14H2,(H,35,37)
InChIKeyZBTKUCKWUZDEHZ-UHFFFAOYSA-N
XLogP5.57
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]pyridine-3-carboxamide
CID 118179235
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162647697
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162649425
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-imino-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162650892
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162660654
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
CID 162670223
N-[1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-oxane]-5-yl]pyridine-3-carboxamide
CID 162672599
1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-N-(5-methylpyridin-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112819
1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112842
1-(4-fluorophenyl)sulfonyl-4'-hydroxy-2-(3-methylbut-2-enyl)-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)pyridin-3-yl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112844
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
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[5-(trifluoromethyl)pyridin-3-yl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118112909

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide (CID 162656174) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCC(O)(C(F)(F)F)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The InChIKey is ZBTKUCKWUZDEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O4S/c30-20-5-8-22(9-6-20)41(39,40)36-24-10-7-21(35-26(37)19-2-1-15-34-17-19)16-23(24)27(25(36)18-3-4-18)11-13-28(38,14-12-27)29(31,32)33/h1-2,5-10,15-18,25,38H,3-4,11-14H2,(H,35,37).
What are the key properties of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162656174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).