1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone

C34H37F2N3O3S — CID 158043395

IUPAC1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C34H37F2N3O3S/c1-21-10-12-26(13-11-21)43(41,42)39-20-28(27-14-22(2)15-29(35)33(27)39)34-37-19-30(36)31(38-34)17-23-6-5-7-24(16-23)18-32(40)25-8-3-4-9-25/h10-15,19-20,23-25H,3-9,16-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyNEXZDIYQHRBHKJ-BJKOFHAPSA-N
MW605.75 g/mol
LogP7.73
Rot. Bonds8

About 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone

1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone (PubChem CID 158043395) has the molecular formula C34H37F2N3O3S and a molecular weight of 605.75 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone.

Molecular Properties

Compound Name1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone
PubChem CID158043395
Molecular FormulaC34H37F2N3O3S
Molecular Weight605.75 g/mol
Exact Mass605.25
IUPAC Name1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1
InChIInChI=1S/C34H37F2N3O3S/c1-21-10-12-26(13-11-21)43(41,42)39-20-28(27-14-22(2)15-29(35)33(27)39)34-37-19-30(36)31(38-34)17-23-6-5-7-24(16-23)18-32(40)25-8-3-4-9-25/h10-15,19-20,23-25H,3-9,16-18H2,1-2H3/t23-,24+/m0/s1
InChIKeyNEXZDIYQHRBHKJ-BJKOFHAPSA-N
XLogP7.73
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone with MolForge

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Related Compounds

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonyl-5-(trifluoromethyl)indole
CID 24743696
5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]sulfonylindole
CID 24743725
4-[4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]cyclohexyl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 58215094
3-[4-(Cyclohexylamino)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-1,1,1-trifluoropropan-2-one
CID 58557912
N-[(4-fluorophenyl)methyl]-4-(3-pyrimidin-2-ylindol-1-yl)sulfonylbenzamide
CID 58975211
9-(Benzenesulfonyl)-4,6-bis[2-(3-fluorophenyl)ethenyl]pyrido[2,3-b]indole
CID 66765950
9-(Benzenesulfonyl)-4,6-bis[1-(2-fluorophenyl)ethenyl]pyrido[2,3-b]indole
CID 66765951
1-Benzenesulfonyl-2-(2,6-difluoro-phenyl)-5-(4-methyl-6-pyrimidin-5-yl-pyridin-3-yl)-1H-indole
CID 67042185
5-(5-(2-(2,6-difluorophenyl)-1-(phenylsulfonyl)-1H-indol-5-yl)-4-methylpyridin-2-yl)pyrimidin-2-amine
CID 67042210
1-[4-[(E)-1-[1-(benzenesulfonyl)-5-fluoropyrrolo[2,3-b]pyridin-2-yl]-2-cyclopentylethenyl]phenyl]ethanone
CID 67228707
1-{4-[1-(1-benzenesulfonyl-5-fluoro-1H-pyrrolo[2,3-b]pyridin-2-yl)-2-cyclopentyl-vinyl]-phenyl}-ethanone
CID 67228708
9-(Benzenesulfonyl)-6-[2-(3-fluorophenyl)ethenyl]-4-pentylpyrido[2,3-b]indole
CID 68763109

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone?
The IUPAC name of 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone (CID 158043395) is 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone.
What is the SMILES notation for 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone?
The canonical SMILES for 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(C[C@H]4CCC[C@@H](CC(=O)C5CCCC5)C4)n3)c3cc(C)cc(F)c32)cc1.
What is the InChIKey of 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone?
The InChIKey is NEXZDIYQHRBHKJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C34H37F2N3O3S/c1-21-10-12-26(13-11-21)43(41,42)39-20-28(27-14-22(2)15-29(35)33(27)39)34-37-19-30(36)31(38-34)17-23-6-5-7-24(16-23)18-32(40)25-8-3-4-9-25/h10-15,19-20,23-25H,3-9,16-18H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone?
1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone has a molecular weight of 605.75 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(1R,3S)-3-[[5-fluoro-2-[7-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]methyl]cyclohexyl]ethanone is sourced from PubChem (CID 158043395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).