4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine

C18H17ClFN5O2S — CID 164640992

IUPAC4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@H]1c1nncn1Cc1ccncc1
InChIInChI=1S/C18H17ClFN5O2S/c19-15-10-14(3-4-16(15)20)28(26,27)25-9-1-2-17(25)18-23-22-12-24(18)11-13-5-7-21-8-6-13/h3-8,10,12,17H,1-2,9,11H2/t17-/m0/s1
InChIKeyCKXCEOLHSCTJPC-KRWDZBQOSA-N
MW421.89 g/mol
LogP3.04
Rot. Bonds5

About 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine

4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine (PubChem CID 164640992) has the molecular formula C18H17ClFN5O2S and a molecular weight of 421.89 g/mol. Its IUPAC name is 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine
PubChem CID164640992
Molecular FormulaC18H17ClFN5O2S
Molecular Weight421.89 g/mol
Exact Mass421.08
IUPAC Name4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine
SMILESO=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@H]1c1nncn1Cc1ccncc1
InChIInChI=1S/C18H17ClFN5O2S/c19-15-10-14(3-4-16(15)20)28(26,27)25-9-1-2-17(25)18-23-22-12-24(18)11-13-5-7-21-8-6-13/h3-8,10,12,17H,1-2,9,11H2/t17-/m0/s1
InChIKeyCKXCEOLHSCTJPC-KRWDZBQOSA-N
XLogP3.04
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
3-[1-(2,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 75396604
5-[(2R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 92877887
1-(3-chloro-4-fluorophenyl)sulfonyl-2-pyrrolidin-2-ylpyrrolidine
CID 62275091
2-chloro-4-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 94025265
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)pyrrolidine
CID 9190208
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 95079122
2-(4-ethyl-1,2,4-triazol-3-yl)-1-(2-fluorophenyl)sulfonylpiperidine
CID 87052122
3-[2-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]sulfonylpyridine
CID 87052217
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-N-[4-(pyridin-4-ylmethyl)phenyl]piperidine-4-carboxamide
CID 46529104

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine?
The IUPAC name of 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine (CID 164640992) is 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine.
What is the SMILES notation for 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine?
The canonical SMILES for 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine is O=S(=O)(c1ccc(F)c(Cl)c1)N1CCC[C@H]1c1nncn1Cc1ccncc1.
What is the InChIKey of 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine?
The InChIKey is CKXCEOLHSCTJPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17ClFN5O2S/c19-15-10-14(3-4-16(15)20)28(26,27)25-9-1-2-17(25)18-23-22-12-24(18)11-13-5-7-21-8-6-13/h3-8,10,12,17H,1-2,9,11H2/t17-/m0/s1.
What are the key properties of 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine?
4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine has a molecular weight of 421.89 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,2,4-triazol-4-yl]methyl]pyridine is sourced from PubChem (CID 164640992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).