N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide

C23H21F2N5O2S — CID 154976249

About N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide (PubChem CID 154976249) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 g/mol. Its IUPAC name is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-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-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide
• PubChem CID: 154976249
• Molecular Formula: C23H21F2N5O2S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.14
• IUPAC Name: N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide
• SMILES: Cc1ccc2c(c1)SC(/C=C/c1cnccc1C(=O)NCC(=O)N1CC(F)(F)CC1C#N)N2
• InChI: InChI=1S/C23H21F2N5O2S/c1-14-2-4-18-19(8-14)33-20(29-18)5-3-15-11-27-7-6-17(15)22(32)28-12-21(31)30-13-23(24,25)9-16(30)10-26/h2-8,11,16,20,29H,9,12-13H2,1H3,(H,28,32)/b5-3+
• InChIKey: BINHZVJTXQKIIV-HWKANZROSA-N
• XLogP: 3.44
• TPSA: 98.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-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-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide (CID 154976249) is N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-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-[(E)-2-(6-methyl-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-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide is Cc1ccc2c(c1)SC(/C=C/c1cnccc1C(=O)NCC(=O)N1CC(F)(F)CC1C#N)N2.

What is the InChIKey of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide?

The InChIKey is BINHZVJTXQKIIV-HWKANZROSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-14-2-4-18-19(8-14)33-20(29-18)5-3-15-11-27-7-6-17(15)22(32)28-12-21(31)30-13-23(24,25)9-16(30)10-26/h2-8,11,16,20,29H,9,12-13H2,1H3,(H,28,32)/b5-3+.

What are the key properties of N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide?

N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]-3-[(E)-2-(6-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)ethenyl]pyridine-4-carboxamide is sourced from PubChem (CID 154976249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).