5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

C21H18ClF4N5OS — CID 118630416

IUPAC5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(Cl)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4N5OS/c1-11-3-2-6-31(11)10-16-18(12-4-5-14(23)13(7-12)21(24,25)26)29-20(33-16)30-19(32)15-8-28-17(22)9-27-15/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,29,30,32)/t11-/m1/s1
InChIKeyITOIJCRTARUHMZ-LLVKDONJSA-N
MW499.92 g/mol
LogP5.65
Rot. Bonds5

About 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide

5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (PubChem CID 118630416) has the molecular formula C21H18ClF4N5OS and a molecular weight of 499.92 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
PubChem CID118630416
Molecular FormulaC21H18ClF4N5OS
Molecular Weight499.92 g/mol
Exact Mass499.09
IUPAC Name5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(Cl)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H18ClF4N5OS/c1-11-3-2-6-31(11)10-16-18(12-4-5-14(23)13(7-12)21(24,25)26)29-20(33-16)30-19(32)15-8-28-17(22)9-27-15/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,29,30,32)/t11-/m1/s1
InChIKeyITOIJCRTARUHMZ-LLVKDONJSA-N
XLogP5.65
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide (CID 118630416) is 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(Cl)cn2)nc1-c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is ITOIJCRTARUHMZ-LLVKDONJSA-N. The full InChI is InChI=1S/C21H18ClF4N5OS/c1-11-3-2-6-31(11)10-16-18(12-4-5-14(23)13(7-12)21(24,25)26)29-20(33-16)30-19(32)15-8-28-17(22)9-27-15/h4-5,7-9,11H,2-3,6,10H2,1H3,(H,29,30,32)/t11-/m1/s1.
What are the key properties of 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide?
5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 499.92 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118630416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).