4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

C19H14ClF3N6O2S — CID 57336209

IUPAC4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14ClF3N6O2S/c20-14-7-12(29-6-4-25-11-29)1-2-15(14)32(30,31)13-3-5-28(10-13)18-8-16(19(21,22)23)26-17(9-24)27-18/h1-2,4,6-8,11,13H,3,5,10H2/t13-/m0/s1
InChIKeyTWXIPIUOEDROKP-ZDUSSCGKSA-N
MW482.88 g/mol
LogP3.26
Rot. Bonds4

About 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile

4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 57336209) has the molecular formula C19H14ClF3N6O2S and a molecular weight of 482.88 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID57336209
Molecular FormulaC19H14ClF3N6O2S
Molecular Weight482.88 g/mol
Exact Mass482.05
IUPAC Name4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1
InChIInChI=1S/C19H14ClF3N6O2S/c20-14-7-12(29-6-4-25-11-29)1-2-15(14)32(30,31)13-3-5-28(10-13)18-8-16(19(21,22)23)26-17(9-24)27-18/h1-2,4,6-8,11,13H,3,5,10H2/t13-/m0/s1
InChIKeyTWXIPIUOEDROKP-ZDUSSCGKSA-N
XLogP3.26
TPSA104.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.88
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 57336209) is 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N2CC[C@H](S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is TWXIPIUOEDROKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H14ClF3N6O2S/c20-14-7-12(29-6-4-25-11-29)1-2-15(14)32(30,31)13-3-5-28(10-13)18-8-16(19(21,22)23)26-17(9-24)27-18/h1-2,4,6-8,11,13H,3,5,10H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile has a molecular weight of 482.88 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 57336209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).