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

C24H21ClF4N4O3S — CID 123277226

IUPACN-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34)
InChIKeyCHDKRJYZZMKRTE-UHFFFAOYSA-N
MW556.97 g/mol
LogP4.67
Rot. Bonds6

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

N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 123277226) has the molecular formula C24H21ClF4N4O3S and a molecular weight of 556.97 g/mol. Its IUPAC name is N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
PubChem CID123277226
Molecular FormulaC24H21ClF4N4O3S
Molecular Weight556.97 g/mol
Exact Mass556.10
IUPAC NameN-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34)
InChIKeyCHDKRJYZZMKRTE-UHFFFAOYSA-N
XLogP4.67
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.97
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (CID 123277226) is N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is CC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)c(Cl)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The InChIKey is CHDKRJYZZMKRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF4N4O3S/c1-14-8-21(33(13-14)37(35,36)18-5-3-16(26)4-6-18)23(34)32-11-17-9-19(20(25)12-30-17)15-2-7-22(31-10-15)24(27,28)29/h2-7,9-10,12,14,21H,8,11,13H2,1H3,(H,32,34).
What are the key properties of N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 556.97 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123277226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).