N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C22H17ClF5N5O3S — CID 118008250

IUPACN-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF5N5O3S/c23-18-10-29-15(6-17(18)12-7-31-21(32-8-12)22(26,27)28)9-30-20(34)19-5-14(25)11-33(19)37(35,36)16-3-1-13(24)2-4-16/h1-4,6-8,10,14,19H,5,9,11H2,(H,30,34)
InChIKeyYEACVWXJCVFKBH-UHFFFAOYSA-N
MW561.92 g/mol
LogP3.77
Rot. Bonds6

About N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008250) has the molecular formula C22H17ClF5N5O3S and a molecular weight of 561.92 g/mol. Its IUPAC name is N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008250
Molecular FormulaC22H17ClF5N5O3S
Molecular Weight561.92 g/mol
Exact Mass561.07
IUPAC NameN-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H17ClF5N5O3S/c23-18-10-29-15(6-17(18)12-7-31-21(32-8-12)22(26,27)28)9-30-20(34)19-5-14(25)11-33(19)37(35,36)16-3-1-13(24)2-4-16/h1-4,6-8,10,14,19H,5,9,11H2,(H,30,34)
InChIKeyYEACVWXJCVFKBH-UHFFFAOYSA-N
XLogP3.77
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008250) is N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)c(Cl)cn1)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YEACVWXJCVFKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N5O3S/c23-18-10-29-15(6-17(18)12-7-31-21(32-8-12)22(26,27)28)9-30-20(34)19-5-14(25)11-33(19)37(35,36)16-3-1-13(24)2-4-16/h1-4,6-8,10,14,19H,5,9,11H2,(H,30,34).
What are the key properties of N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 561.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).