(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H19ClF4N4O3S — CID 144826647

IUPAC(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N4O3S/c24-19-13-29-16(10-18(19)14-3-8-21(30-11-14)23(26,27)28)12-31-22(33)20-2-1-9-32(20)36(34,35)17-6-4-15(25)5-7-17/h3-8,10-11,13,20H,1-2,9,12H2,(H,31,33)/t20-/m0/s1
InChIKeyWHYGGVIHLXRKHQ-FQEVSTJZSA-N
MW542.94 g/mol
LogP4.42
Rot. Bonds6

About (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 144826647) has the molecular formula C23H19ClF4N4O3S and a molecular weight of 542.94 g/mol. Its IUPAC name is (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID144826647
Molecular FormulaC23H19ClF4N4O3S
Molecular Weight542.94 g/mol
Exact Mass542.08
IUPAC Name(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H19ClF4N4O3S/c24-19-13-29-16(10-18(19)14-3-8-21(30-11-14)23(26,27)28)12-31-22(33)20-2-1-9-32(20)36(34,35)17-6-4-15(25)5-7-17/h3-8,10-11,13,20H,1-2,9,12H2,(H,31,33)/t20-/m0/s1
InChIKeyWHYGGVIHLXRKHQ-FQEVSTJZSA-N
XLogP4.42
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 144826647) is (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)c(Cl)cn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is WHYGGVIHLXRKHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19ClF4N4O3S/c24-19-13-29-16(10-18(19)14-3-8-21(30-11-14)23(26,27)28)12-31-22(33)20-2-1-9-32(20)36(34,35)17-6-4-15(25)5-7-17/h3-8,10-11,13,20H,1-2,9,12H2,(H,31,33)/t20-/m0/s1.
What are the key properties of (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 542.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).