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

C20H17F2N7O2S — CID 155754558

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754558) has the molecular formula C20H17F2N7O2S and a molecular weight of 457.47 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155754558
• Molecular Formula: C20H17F2N7O2S
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.11
• IUPAC Name: N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1
• InChI: InChI=1S/C20H17F2N7O2S/c21-20(22)6-15(7-23)28(10-20)18(30)8-25-19(31)16-9-32-17(27-16)5-13-1-3-14(4-2-13)29-12-24-11-26-29/h1-4,9,11-12,15H,5-6,8,10H2,(H,25,31)/t15-/m0/s1
• InChIKey: NTVCUWWTUPIBEG-HNNXBMFYSA-N
• XLogP: 1.80
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 155754558) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-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-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-n3cncn3)cc2)n1.

What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is NTVCUWWTUPIBEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F2N7O2S/c21-20(22)6-15(7-23)28(10-20)18(30)8-25-19(31)16-9-32-17(27-16)5-13-1-3-14(4-2-13)29-12-24-11-26-29/h1-4,9,11-12,15H,5-6,8,10H2,(H,25,31)/t15-/m0/s1.

What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide?

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 457.47 g/mol, XLogP of 1.80, 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-(1,2,4-triazol-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).