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

C31H33FN6O3S — CID 67976174

IUPAC[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H33FN6O3S/c1-42(40,41)27-9-7-22(8-10-27)20-36-14-11-24(12-15-36)29-28(19-35-38(29)31-33-17-26(32)18-34-31)30(39)37-16-13-25(21-37)23-5-3-2-4-6-23/h2-10,17-19,24-25H,11-16,20-21H2,1H3/t25-/m0/s1
InChIKeyCOWKOCNXEUFTHK-VWLOTQADSA-N
MW588.71 g/mol
LogP4.21
Rot. Bonds7

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

[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (PubChem CID 67976174) has the molecular formula C31H33FN6O3S and a molecular weight of 588.71 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
PubChem CID67976174
Molecular FormulaC31H33FN6O3S
Molecular Weight588.71 g/mol
Exact Mass588.23
IUPAC Name[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C31H33FN6O3S/c1-42(40,41)27-9-7-22(8-10-27)20-36-14-11-24(12-15-36)29-28(19-35-38(29)31-33-17-26(32)18-34-31)30(39)37-16-13-25(21-37)23-5-3-2-4-6-23/h2-10,17-19,24-25H,11-16,20-21H2,1H3/t25-/m0/s1
InChIKeyCOWKOCNXEUFTHK-VWLOTQADSA-N
XLogP4.21
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone (CID 67976174) is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
The InChIKey is COWKOCNXEUFTHK-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33FN6O3S/c1-42(40,41)27-9-7-22(8-10-27)20-36-14-11-24(12-15-36)29-28(19-35-38(29)31-33-17-26(32)18-34-31)30(39)37-16-13-25(21-37)23-5-3-2-4-6-23/h2-10,17-19,24-25H,11-16,20-21H2,1H3/t25-/m0/s1.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone?
[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone has a molecular weight of 588.71 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 67976174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).