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

C31H30F4N6O3S — CID 67975646

IUPAC[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-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-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H30F4N6O3S/c1-45(43,44)25-8-2-20(3-9-25)17-39-12-10-22(11-13-39)28-26(16-38-41(28)30-36-14-24(33)15-37-30)29(42)40-18-27(31(34,35)19-40)21-4-6-23(32)7-5-21/h2-9,14-16,22,27H,10-13,17-19H2,1H3
InChIKeyJPCRYSXYFXDSCO-UHFFFAOYSA-N
MW642.68 g/mol
LogP4.60
Rot. Bonds7

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

[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (PubChem CID 67975646) has the molecular formula C31H30F4N6O3S and a molecular weight of 642.68 g/mol. Its IUPAC name is [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
PubChem CID67975646
Molecular FormulaC31H30F4N6O3S
Molecular Weight642.68 g/mol
Exact Mass642.20
IUPAC Name[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-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-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H30F4N6O3S/c1-45(43,44)25-8-2-20(3-9-25)17-39-12-10-22(11-13-39)28-26(16-38-41(28)30-36-14-24(33)15-37-30)29(42)40-18-27(31(34,35)19-40)21-4-6-23(32)7-5-21/h2-9,14-16,22,27H,10-13,17-19H2,1H3
InChIKeyJPCRYSXYFXDSCO-UHFFFAOYSA-N
XLogP4.60
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (CID 67975646) is [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-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-fluoropyrimidin-2-yl)-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-c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The InChIKey is JPCRYSXYFXDSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N6O3S/c1-45(43,44)25-8-2-20(3-9-25)17-39-12-10-22(11-13-39)28-26(16-38-41(28)30-36-14-24(33)15-37-30)29(42)40-18-27(31(34,35)19-40)21-4-6-23(32)7-5-21/h2-9,14-16,22,27H,10-13,17-19H2,1H3.
What are the key properties of [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
[3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone has a molecular weight of 642.68 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-difluoro-4-(4-fluorophenyl)pyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 67975646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).