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

C18H15ClF3N5O2S — CID 141328646

IUPAC4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1Cl)[C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C18H15ClF3N5O2S/c19-14-8-12(27-6-1-5-25-27)2-3-15(14)30(28,29)13-4-7-26(10-13)17-9-16(18(20,21)22)23-11-24-17/h1-3,5-6,8-9,11,13H,4,7,10H2/t13-/m0/s1
InChIKeyBFCWDTLEGVORQB-ZDUSSCGKSA-N
MW457.87 g/mol
LogP3.39
Rot. Bonds4

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

4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine (PubChem CID 141328646) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine
PubChem CID141328646
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine
SMILESO=S(=O)(c1ccc(-n2cccn2)cc1Cl)[C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C18H15ClF3N5O2S/c19-14-8-12(27-6-1-5-25-27)2-3-15(14)30(28,29)13-4-7-26(10-13)17-9-16(18(20,21)22)23-11-24-17/h1-3,5-6,8-9,11,13H,4,7,10H2/t13-/m0/s1
InChIKeyBFCWDTLEGVORQB-ZDUSSCGKSA-N
XLogP3.39
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine (CID 141328646) is 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine is O=S(=O)(c1ccc(-n2cccn2)cc1Cl)[C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is BFCWDTLEGVORQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c19-14-8-12(27-6-1-5-25-27)2-3-15(14)30(28,29)13-4-7-26(10-13)17-9-16(18(20,21)22)23-11-24-17/h1-3,5-6,8-9,11,13H,4,7,10H2/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine?
4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 457.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 141328646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).