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

C19H14ClF3N6O2S — CID 67496736

IUPAC4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCC(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
InChIKeyTWXIPIUOEDROKP-UHFFFAOYSA-N
MW482.88 g/mol
LogP3.26
Rot. Bonds4

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

4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (PubChem CID 67496736) has the molecular formula C19H14ClF3N6O2S and a molecular weight of 482.88 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
PubChem CID67496736
Molecular FormulaC19H14ClF3N6O2S
Molecular Weight482.88 g/mol
Exact Mass482.05
IUPAC Name4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile
SMILESN#Cc1nc(N2CCC(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
InChIKeyTWXIPIUOEDROKP-UHFFFAOYSA-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-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The IUPAC name of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile (CID 67496736) is 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is N#Cc1nc(N2CCC(S(=O)(=O)c3ccc(-n4ccnc4)cc3Cl)C2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
The InChIKey is TWXIPIUOEDROKP-UHFFFAOYSA-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.
What are the key properties of 4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile?
4-[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-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 67496736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).