N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide

C23H21ClF4N4O3S — CID 134203423

IUPACN-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
SMILESCC1(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21ClF4N4O3S/c1-22(10-2-3-19(22)36(34,35)17-7-4-15(25)5-8-17)21(33)30-11-14-13-32(31-20(14)24)16-6-9-18(29-12-16)23(26,27)28/h4-9,12-13,19H,2-3,10-11H2,1H3,(H,30,33)
InChIKeyWLLMEIDDRLNDDG-UHFFFAOYSA-N
MW544.96 g/mol
LogP4.73
Rot. Bonds6

About N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide

N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide (PubChem CID 134203423) has the molecular formula C23H21ClF4N4O3S and a molecular weight of 544.96 g/mol. Its IUPAC name is N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
PubChem CID134203423
Molecular FormulaC23H21ClF4N4O3S
Molecular Weight544.96 g/mol
Exact Mass544.10
IUPAC NameN-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide
SMILESCC1(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H21ClF4N4O3S/c1-22(10-2-3-19(22)36(34,35)17-7-4-15(25)5-8-17)21(33)30-11-14-13-32(31-20(14)24)16-6-9-18(29-12-16)23(26,27)28/h4-9,12-13,19H,2-3,10-11H2,1H3,(H,30,33)
InChIKeyWLLMEIDDRLNDDG-UHFFFAOYSA-N
XLogP4.73
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide?
The IUPAC name of N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide (CID 134203423) is N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide is CC1(C(=O)NCc2cn(-c3ccc(C(F)(F)F)nc3)nc2Cl)CCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide?
The InChIKey is WLLMEIDDRLNDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3S/c1-22(10-2-3-19(22)36(34,35)17-7-4-15(25)5-8-17)21(33)30-11-14-13-32(31-20(14)24)16-6-9-18(29-12-16)23(26,27)28/h4-9,12-13,19H,2-3,10-11H2,1H3,(H,30,33).
What are the key properties of N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide?
N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide has a molecular weight of 544.96 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonyl-1-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 134203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).