N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide

C22H17F2N5O2S — CID 164533191

About N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide (PubChem CID 164533191) has the molecular formula C22H17F2N5O2S and a molecular weight of 453.47 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide
• PubChem CID: 164533191
• Molecular Formula: C22H17F2N5O2S
• Molecular Weight: 453.47 g/mol
• Exact Mass: 453.11
• IUPAC Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide
• SMILES: N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(C(F)F)nc3)cc12
• InChI: InChI=1S/C22H17F2N5O2S/c23-21(24)19-4-2-14(9-27-19)13-1-3-18-17(7-13)16(5-6-26-18)22(31)28-10-20(30)29-12-32-11-15(29)8-25/h1-7,9,15,21H,10-12H2,(H,28,31)/t15-/m1/s1
• InChIKey: HKXVFSNOGZOHLU-OAHLLOKOSA-N
• XLogP: 3.39
• TPSA: 98.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide (CID 164533191) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide is N#C[C@@H]1CSCN1C(=O)CNC(=O)c1ccnc2ccc(-c3ccc(C(F)F)nc3)cc12.

What is the InChIKey of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide?

The InChIKey is HKXVFSNOGZOHLU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17F2N5O2S/c23-21(24)19-4-2-14(9-27-19)13-1-3-18-17(7-13)16(5-6-26-18)22(31)28-10-20(30)29-12-32-11-15(29)8-25/h1-7,9,15,21H,10-12H2,(H,28,31)/t15-/m1/s1.

What are the key properties of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide?

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide has a molecular weight of 453.47 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[6-(difluoromethyl)-3-pyridinyl]quinoline-4-carboxamide is sourced from PubChem (CID 164533191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).