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

C25H21F3N6O5S2 — CID 155754542

IUPACN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H21F3N6O5S2/c26-15-1-3-16(4-2-15)31-24(37)32-17-5-7-19(8-6-17)41(38,39)13-21-33-20(12-40-21)23(36)30-11-22(35)34-14-25(27,28)9-18(34)10-29/h1-8,12,18H,9,11,13-14H2,(H,30,36)(H2,31,32,37)/t18-/m0/s1
InChIKeyQJZVIKHOJKMXBC-SFHVURJKSA-N
MW606.61 g/mol
LogP3.39
Rot. Bonds8

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

N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 155754542) has the molecular formula C25H21F3N6O5S2 and a molecular weight of 606.61 g/mol. Its IUPAC name is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID155754542
Molecular FormulaC25H21F3N6O5S2
Molecular Weight606.61 g/mol
Exact Mass606.10
IUPAC NameN-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H21F3N6O5S2/c26-15-1-3-16(4-2-15)31-24(37)32-17-5-7-19(8-6-17)41(38,39)13-21-33-20(12-40-21)23(36)30-11-22(35)34-14-25(27,28)9-18(34)10-29/h1-8,12,18H,9,11,13-14H2,(H,30,36)(H2,31,32,37)/t18-/m0/s1
InChIKeyQJZVIKHOJKMXBC-SFHVURJKSA-N
XLogP3.39
TPSA161.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.61
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-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-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide (CID 155754542) is N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]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-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide is N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CS(=O)(=O)c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1.
What is the InChIKey of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QJZVIKHOJKMXBC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F3N6O5S2/c26-15-1-3-16(4-2-15)31-24(37)32-17-5-7-19(8-6-17)41(38,39)13-21-33-20(12-40-21)23(36)30-11-22(35)34-14-25(27,28)9-18(34)10-29/h1-8,12,18H,9,11,13-14H2,(H,30,36)(H2,31,32,37)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-[[4-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 606.61 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 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-[(4-fluorophenyl)carbamoylamino]phenyl]sulfonylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155754542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).