[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone

C32H31F4N5O3S — CID 57406270

IUPAC[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC(c5ccc(F)cc5)C(F)(F)C4)cnn3-c3ccc(F)cn3)CC2)cc1
InChIInChI=1S/C32H31F4N5O3S/c1-45(43,44)26-9-2-21(3-10-26)18-39-14-12-23(13-15-39)30-27(17-38-41(30)29-11-8-25(34)16-37-29)31(42)40-19-28(32(35,36)20-40)22-4-6-24(33)7-5-22/h2-11,16-17,23,28H,12-15,18-20H2,1H3
InChIKeyJADTVRSYFHHDLR-UHFFFAOYSA-N
MW641.69 g/mol
LogP5.20
Rot. Bonds7

About [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone

[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (PubChem CID 57406270) has the molecular formula C32H31F4N5O3S and a molecular weight of 641.69 g/mol. Its IUPAC name is [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
PubChem CID57406270
Molecular FormulaC32H31F4N5O3S
Molecular Weight641.69 g/mol
Exact Mass641.21
IUPAC Name[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC(c5ccc(F)cc5)C(F)(F)C4)cnn3-c3ccc(F)cn3)CC2)cc1
InChIInChI=1S/C32H31F4N5O3S/c1-45(43,44)26-9-2-21(3-10-26)18-39-14-12-23(13-15-39)30-27(17-38-41(30)29-11-8-25(34)16-37-29)31(42)40-19-28(32(35,36)20-40)22-4-6-24(33)7-5-22/h2-11,16-17,23,28H,12-15,18-20H2,1H3
InChIKeyJADTVRSYFHHDLR-UHFFFAOYSA-N
XLogP5.20
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The IUPAC name of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (CID 57406270) is [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone.
What is the SMILES notation for [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The canonical SMILES for [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC(c5ccc(F)cc5)C(F)(F)C4)cnn3-c3ccc(F)cn3)CC2)cc1.
What is the InChIKey of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The InChIKey is JADTVRSYFHHDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O3S/c1-45(43,44)26-9-2-21(3-10-26)18-39-14-12-23(13-15-39)30-27(17-38-41(30)29-11-8-25(34)16-37-29)31(42)40-19-28(32(35,36)20-40)22-4-6-24(33)7-5-22/h2-11,16-17,23,28H,12-15,18-20H2,1H3.
What are the key properties of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone has a molecular weight of 641.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoro-2-pyridinyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 57406270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).