[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

C32H32F4N6O3S — CID 67975874

IUPAC[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@](c5ccccc5)(C(F)(F)F)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C32H32F4N6O3S/c1-46(44,45)26-9-7-22(8-10-26)20-40-14-11-23(12-15-40)28-27(19-39-42(28)30-37-17-25(33)18-38-30)29(43)41-16-13-31(21-41,32(34,35)36)24-5-3-2-4-6-24/h2-10,17-19,23H,11-16,20-21H2,1H3/t31-/m1/s1
InChIKeyWWSWQWWALIBTQR-WJOKGBTCSA-N
MW656.71 g/mol
LogP4.93
Rot. Bonds7

About [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone

[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (PubChem CID 67975874) has the molecular formula C32H32F4N6O3S and a molecular weight of 656.71 g/mol. Its IUPAC name is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
PubChem CID67975874
Molecular FormulaC32H32F4N6O3S
Molecular Weight656.71 g/mol
Exact Mass656.22
IUPAC Name[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@](c5ccccc5)(C(F)(F)F)C4)cnn3-c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C32H32F4N6O3S/c1-46(44,45)26-9-7-22(8-10-26)20-40-14-11-23(12-15-40)28-27(19-39-42(28)30-37-17-25(33)18-38-30)29(43)41-16-13-31(21-41,32(34,35)36)24-5-3-2-4-6-24/h2-10,17-19,23H,11-16,20-21H2,1H3/t31-/m1/s1
InChIKeyWWSWQWWALIBTQR-WJOKGBTCSA-N
XLogP4.93
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.71
LogP ≤ 54.93
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]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-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]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone (CID 67975874) is [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-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]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC[C@@](c5ccccc5)(C(F)(F)F)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]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WWSWQWWALIBTQR-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H32F4N6O3S/c1-46(44,45)26-9-7-22(8-10-26)20-40-14-11-23(12-15-40)28-27(19-39-42(28)30-37-17-25(33)18-38-30)29(43)41-16-13-31(21-41,32(34,35)36)24-5-3-2-4-6-24/h2-10,17-19,23H,11-16,20-21H2,1H3/t31-/m1/s1.
What are the key properties of [1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone?
[1-(5-fluoropyrimidin-2-yl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone has a molecular weight of 656.71 g/mol, XLogP of 4.93, 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]-[(3S)-3-phenyl-3-(trifluoromethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67975874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).