4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

C21H20F5N5O2S — CID 57335492

IUPAC4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H20F5N5O2S/c22-20(23)6-8-30(13-20)11-14-9-15(12-31(14)19-5-7-28-18(10-27)29-19)34(32,33)17-4-2-1-3-16(17)21(24,25)26/h1-5,7,14-15H,6,8-9,11-13H2/t14-,15+/m1/s1
InChIKeyOIZCSCPRHSSCAK-CABCVRRESA-N
MW501.48 g/mol
LogP3.13
Rot. Bonds5

About 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile

4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (PubChem CID 57335492) has the molecular formula C21H20F5N5O2S and a molecular weight of 501.48 g/mol. Its IUPAC name is 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
PubChem CID57335492
Molecular FormulaC21H20F5N5O2S
Molecular Weight501.48 g/mol
Exact Mass501.13
IUPAC Name4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile
SMILESN#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCC(F)(F)C2)n1
InChIInChI=1S/C21H20F5N5O2S/c22-20(23)6-8-30(13-20)11-14-9-15(12-31(14)19-5-7-28-18(10-27)29-19)34(32,33)17-4-2-1-3-16(17)21(24,25)26/h1-5,7,14-15H,6,8-9,11-13H2/t14-,15+/m1/s1
InChIKeyOIZCSCPRHSSCAK-CABCVRRESA-N
XLogP3.13
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile (CID 57335492) is 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2C[C@@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@@H]2CN2CCC(F)(F)C2)n1.
What is the InChIKey of 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
The InChIKey is OIZCSCPRHSSCAK-CABCVRRESA-N. The full InChI is InChI=1S/C21H20F5N5O2S/c22-20(23)6-8-30(13-20)11-14-9-15(12-31(14)19-5-7-28-18(10-27)29-19)34(32,33)17-4-2-1-3-16(17)21(24,25)26/h1-5,7,14-15H,6,8-9,11-13H2/t14-,15+/m1/s1.
What are the key properties of 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile?
4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile has a molecular weight of 501.48 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 57335492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).