[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C34H35F2N3O3S — CID 171357952

IUPAC[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CC2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H35F2N3O3S/c1-43(41,42)31-16-4-24(5-17-31)20-23-2-6-26(7-3-23)33-32(21-37-39(33)30-14-12-29(36)13-15-30)34(40)38-19-18-27(22-38)25-8-10-28(35)11-9-25/h4-5,8-17,21,23,26-27H,2-3,6-7,18-20,22H2,1H3
InChIKeyOJPDKYVAWNITCV-UHFFFAOYSA-N
MW603.74 g/mol
LogP6.70
Rot. Bonds7

About [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 171357952) has the molecular formula C34H35F2N3O3S and a molecular weight of 603.74 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID171357952
Molecular FormulaC34H35F2N3O3S
Molecular Weight603.74 g/mol
Exact Mass603.24
IUPAC Name[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CC2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C34H35F2N3O3S/c1-43(41,42)31-16-4-24(5-17-31)20-23-2-6-26(7-3-23)33-32(21-37-39(33)30-14-12-29(36)13-15-30)34(40)38-19-18-27(22-38)25-8-10-28(35)11-9-25/h4-5,8-17,21,23,26-27H,2-3,6-7,18-20,22H2,1H3
InChIKeyOJPDKYVAWNITCV-UHFFFAOYSA-N
XLogP6.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(5-fluoro-3-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479034
[2-(3-Fluorophenyl)-5-methylsulfonylphenyl]-[2-(2-methyl-4-pyridinyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479229
[2-(4,4-Difluoropiperidin-1-yl)-5-methylsulfonylphenyl]-[2-(2-fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
CID 118479293
[2-(2-Fluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 118479452
[4-(1,1-Dioxothiolan-3-yl)piperazin-1-yl]-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanone
CID 16293604
1-(4-cyanophenyl)-N-(3-fluorophenyl)-3-[4-(methylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
CID 131955137
N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
CID 42945851
1-(4-Fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazole-4-carbaldehyde
CID 166792007
(E)-3-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 170987795
N-[(E)-[1-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)pyrazol-4-yl]methylideneamino]benzamide
CID 171043044
[1-(4-Fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 10645408
1-{[4'-fluoro-4-(methylsulfonyl)-2-biphenylyl]carbonyl}-4-[4-(1H-pyrazol-1-yl)phenyl]piperazine
CID 11854808

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 171357952) is [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(CC2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is OJPDKYVAWNITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O3S/c1-43(41,42)31-16-4-24(5-17-31)20-23-2-6-26(7-3-23)33-32(21-37-39(33)30-14-12-29(36)13-15-30)34(40)38-19-18-27(22-38)25-8-10-28(35)11-9-25/h4-5,8-17,21,23,26-27H,2-3,6-7,18-20,22H2,1H3.
What are the key properties of [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 603.74 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-5-[4-[(4-methylsulfonylphenyl)methyl]cyclohexyl]pyrazol-4-yl]-[3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 171357952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).