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

C31H31F3N6O3S — CID 67975994

IUPAC[(4R)-3,3-difluoro-4-phenylpyrrolidin-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)N4C[C@@H](c5ccccc5)C(F)(F)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O3S/c1-44(42,43)25-9-7-21(8-10-25)18-38-13-11-23(12-14-38)28-26(17-37-40(28)30-35-15-24(32)16-36-30)29(41)39-19-27(31(33,34)20-39)22-5-3-2-4-6-22/h2-10,15-17,23,27H,11-14,18-20H2,1H3/t27-/m0/s1
InChIKeyOSIVPEDUBRDSSR-MHZLTWQESA-N
MW624.69 g/mol
LogP4.46
Rot. Bonds7

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

[(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (PubChem CID 67975994) has the molecular formula C31H31F3N6O3S and a molecular weight of 624.69 g/mol. Its IUPAC name is [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone
PubChem CID67975994
Molecular FormulaC31H31F3N6O3S
Molecular Weight624.69 g/mol
Exact Mass624.21
IUPAC Name[(4R)-3,3-difluoro-4-phenylpyrrolidin-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)N4C[C@@H](c5ccccc5)C(F)(F)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O3S/c1-44(42,43)25-9-7-21(8-10-25)18-38-13-11-23(12-14-38)28-26(17-37-40(28)30-35-15-24(32)16-36-30)29(41)39-19-27(31(33,34)20-39)22-5-3-2-4-6-22/h2-10,15-17,23,27H,11-14,18-20H2,1H3/t27-/m0/s1
InChIKeyOSIVPEDUBRDSSR-MHZLTWQESA-N
XLogP4.46
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The IUPAC name of [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone (CID 67975994) is [(4R)-3,3-difluoro-4-phenylpyrrolidin-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 [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The canonical SMILES for [(4R)-3,3-difluoro-4-phenylpyrrolidin-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)N4C[C@@H](c5ccccc5)C(F)(F)C4)cnn3-c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
The InChIKey is OSIVPEDUBRDSSR-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31F3N6O3S/c1-44(42,43)25-9-7-21(8-10-25)18-38-13-11-23(12-14-38)28-26(17-37-40(28)30-35-15-24(32)16-36-30)29(41)39-19-27(31(33,34)20-39)22-5-3-2-4-6-22/h2-10,15-17,23,27H,11-14,18-20H2,1H3/t27-/m0/s1.
What are the key properties of [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone?
[(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone has a molecular weight of 624.69 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3,3-difluoro-4-phenylpyrrolidin-1-yl]-[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]methanone is sourced from PubChem (CID 67975994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).