N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide

C23H18F5N5O3S — CID 151191355

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide (PubChem CID 151191355) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide
• PubChem CID: 151191355
• Molecular Formula: C23H18F5N5O3S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 539.11
• IUPAC Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C=CC1Nc2cc(OC(F)(F)F)ccc2S1
• InChI: InChI=1S/C23H18F5N5O3S/c24-22(25)8-14(9-29)33(12-22)20(34)11-31-21(35)16-5-6-30-10-13(16)1-4-19-32-17-7-15(36-23(26,27)28)2-3-18(17)37-19/h1-7,10,14,19,32H,8,11-12H2,(H,31,35)
• InChIKey: NGJKQXTWWLUFGS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide?

The IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide (CID 151191355) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C=CC1Nc2cc(OC(F)(F)F)ccc2S1.

What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide?

The InChIKey is NGJKQXTWWLUFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c24-22(25)8-14(9-29)33(12-22)20(34)11-31-21(35)16-5-6-30-10-13(16)1-4-19-32-17-7-15(36-23(26,27)28)2-3-18(17)37-19/h1-7,10,14,19,32H,8,11-12H2,(H,31,35).

What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide?

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[2-[5-(trifluoromethoxy)-2,3-dihydro-1,3-benzothiazol-2-yl]ethenyl]pyridine-4-carboxamide is sourced from PubChem (CID 151191355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).