N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide

C19H14F3N5O4S2 — CID 155755120

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)c(F)c1
InChIInChI=1S/C19H14F3N5O4S2/c20-13-3-11(5-23)1-2-15(13)33(30,31)9-16-26-14(8-32-16)18(29)25-7-17(28)27-10-19(21,22)4-12(27)6-24/h1-3,8,12H,4,7,9-10H2,(H,25,29)/t12-/m0/s1
InChIKeyXPBMAJFLUQTOIJ-LBPRGKRZSA-N
MW497.48 g/mol
LogP1.62
Rot. Bonds6

About N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155755120) has the molecular formula C19H14F3N5O4S2 and a molecular weight of 497.48 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155755120
Molecular FormulaC19H14F3N5O4S2
Molecular Weight497.48 g/mol
Exact Mass497.04
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)c(F)c1
InChIInChI=1S/C19H14F3N5O4S2/c20-13-3-11(5-23)1-2-15(13)33(30,31)9-16-26-14(8-32-16)18(29)25-7-17(28)27-10-19(21,22)4-12(27)6-24/h1-3,8,12H,4,7,9-10H2,(H,25,29)/t12-/m0/s1
InChIKeyXPBMAJFLUQTOIJ-LBPRGKRZSA-N
XLogP1.62
TPSA144.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 155754621
2-[(4-chlorophenyl)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754722
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-methylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755017
2-[(4-chloro-3-fluorophenoxy)methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754953
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyclopropylsulfonylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 155755021
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(pyridin-4-ylsulfanylmethyl)-1,3-thiazole-4-carboxamide
CID 155754738
2-[[4-[(4-chlorophenyl)sulfonylamino]phenyl]sulfanylmethyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754682
2-(1-benzofuran-5-yl)-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155754757
2-[[4-(butan-2-ylcarbamoyl)phenyl]methyl]-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 155755119
4-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]benzene-1,4-dicarboxamide
CID 138683758
4-cyano-N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 138683730
N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]quinazoline-4-carboxamide
CID 138683897

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide (CID 155755120) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)c(F)c1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is XPBMAJFLUQTOIJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H14F3N5O4S2/c20-13-3-11(5-23)1-2-15(13)33(30,31)9-16-26-14(8-32-16)18(29)25-7-17(28)27-10-19(21,22)4-12(27)6-24/h1-3,8,12H,4,7,9-10H2,(H,25,29)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 497.48 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[(4-cyano-2-fluorophenyl)sulfonylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155755120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).