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

C28H28FN3O4S — CID 162670223

IUPACN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C28H28FN3O4S/c29-20-5-8-23(9-6-20)37(35,36)32-25-10-7-21(31-27(34)19-2-1-15-30-17-19)16-24(25)28(26(32)18-3-4-18)13-11-22(33)12-14-28/h1-2,5-10,15-18,22,26,33H,3-4,11-14H2,(H,31,34)
InChIKeyUNYHWSHRLTXSMI-UHFFFAOYSA-N
MW521.61 g/mol
LogP4.63
Rot. Bonds5

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

N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide (PubChem CID 162670223) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
PubChem CID162670223
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC NameN-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)C1(CCC(O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIInChI=1S/C28H28FN3O4S/c29-20-5-8-23(9-6-20)37(35,36)32-25-10-7-21(31-27(34)19-2-1-15-30-17-19)16-24(25)28(26(32)18-3-4-18)13-11-22(33)12-14-28/h1-2,5-10,15-18,22,26,33H,3-4,11-14H2,(H,31,34)
InChIKeyUNYHWSHRLTXSMI-UHFFFAOYSA-N
XLogP4.63
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 54.63
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-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide
CID 162656174
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1'-oxospiro[2H-indole-3,4'-thiane]-5-yl]pyridine-3-carboxamide
CID 162660654
N-[1-(4-fluorophenyl)sulfonyl-2-methylspiro[2H-indole-3,4'-oxane]-5-yl]pyridine-3-carboxamide
CID 162672599
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
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-4'-(trifluoromethyl)-N-[[3-(trifluoromethyl)pyridin-2-yl]methyl]spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113057
2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxy-N-(5-methylpyridin-3-yl)-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-5-carboxamide
CID 118113069
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-2-(difluoromethyl)pyridine-3-carboxamide
CID 118179063
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]-5-methylpyridine-3-carboxamide
CID 118179210

Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide (CID 162670223) is N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide is O=C(Nc1ccc2c(c1)C1(CCC(O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1.
What is the InChIKey of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
The InChIKey is UNYHWSHRLTXSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O4S/c29-20-5-8-23(9-6-20)37(35,36)32-25-10-7-21(31-27(34)19-2-1-15-30-17-19)16-24(25)28(26(32)18-3-4-18)13-11-22(33)12-14-28/h1-2,5-10,15-18,22,26,33H,3-4,11-14H2,(H,31,34).
What are the key properties of N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide?
N-[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-4'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 4.63, 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'-hydroxyspiro[2H-indole-3,1'-cyclohexane]-5-yl]pyridine-3-carboxamide is sourced from PubChem (CID 162670223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).