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

C25H19F2N5O2S — CID 155754787

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIInChI=1S/C25H19F2N5O2S/c26-25(27)10-20(12-29)32(15-25)23(33)13-30-24(34)21-14-35-22(31-21)9-16-1-5-18(6-2-16)19-7-3-17(11-28)4-8-19/h1-8,14,20H,9-10,13,15H2,(H,30,34)/t20-/m0/s1
InChIKeyYEVNJKBZDRFUJQ-FQEVSTJZSA-N
MW491.52 g/mol
LogP3.76
Rot. Bonds6

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754787) has the molecular formula C25H19F2N5O2S and a molecular weight of 491.52 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID155754787
Molecular FormulaC25H19F2N5O2S
Molecular Weight491.52 g/mol
Exact Mass491.12
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESN#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1
InChIInChI=1S/C25H19F2N5O2S/c26-25(27)10-20(12-29)32(15-25)23(33)13-30-24(34)21-14-35-22(31-21)9-16-1-5-18(6-2-16)19-7-3-17(11-28)4-8-19/h1-8,14,20H,9-10,13,15H2,(H,30,34)/t20-/m0/s1
InChIKeyYEVNJKBZDRFUJQ-FQEVSTJZSA-N
XLogP3.76
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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-(4-cyanophenyl)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-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 155754787) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)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-(4-cyanophenyl)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-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is N#Cc1ccc(-c2ccc(Cc3nc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)cs3)cc2)cc1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is YEVNJKBZDRFUJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H19F2N5O2S/c26-25(27)10-20(12-29)32(15-25)23(33)13-30-24(34)21-14-35-22(31-21)9-16-1-5-18(6-2-16)19-7-3-17(11-28)4-8-19/h1-8,14,20H,9-10,13,15H2,(H,30,34)/t20-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 491.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(4-cyanophenyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).