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

C17H13F3N4O2S — CID 155754719

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F3N4O2S/c18-11-3-1-10(2-4-11)16-23-13(8-27-16)15(26)22-7-14(25)24-9-17(19,20)5-12(24)6-21/h1-4,8,12H,5,7,9H2,(H,22,26)/t12-/m0/s1
InChIKeyPBKXUDVGCDOVKQ-LBPRGKRZSA-N
MW394.38 g/mol
LogP2.44
Rot. Bonds4

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 155754719) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID155754719
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H13F3N4O2S/c18-11-3-1-10(2-4-11)16-23-13(8-27-16)15(26)22-7-14(25)24-9-17(19,20)5-12(24)6-21/h1-4,8,12H,5,7,9H2,(H,22,26)/t12-/m0/s1
InChIKeyPBKXUDVGCDOVKQ-LBPRGKRZSA-N
XLogP2.44
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 155754719) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-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-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PBKXUDVGCDOVKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c18-11-3-1-10(2-4-11)16-23-13(8-27-16)15(26)22-7-14(25)24-9-17(19,20)5-12(24)6-21/h1-4,8,12H,5,7,9H2,(H,22,26)/t12-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).