ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate

C23H25F5N4O3S — CID 166919986

About ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate

ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate (PubChem CID 166919986) has the molecular formula C23H25F5N4O3S and a molecular weight of 532.54 g/mol. Its IUPAC name is ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
• PubChem CID: 166919986
• Molecular Formula: C23H25F5N4O3S
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.16
• IUPAC Name: ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(C(=O)N2CCCC2C)c(-c2cnc(NC(C3CC3)C(F)(F)F)cc2C(F)F)s1
• InChI: InChI=1S/C23H25F5N4O3S/c1-3-35-22(34)20-31-16(21(33)32-8-4-5-11(32)2)17(36-20)14-10-29-15(9-13(14)19(24)25)30-18(12-6-7-12)23(26,27)28/h9-12,18-19H,3-8H2,1-2H3,(H,29,30)
• InChIKey: NQEVNUYQEZVXKB-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate?

The IUPAC name of ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate (CID 166919986) is ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate.

What is the SMILES notation for ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate?

The canonical SMILES for ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)N2CCCC2C)c(-c2cnc(NC(C3CC3)C(F)(F)F)cc2C(F)F)s1.

What is the InChIKey of ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate?

The InChIKey is NQEVNUYQEZVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N4O3S/c1-3-35-22(34)20-31-16(21(33)32-8-4-5-11(32)2)17(36-20)14-10-29-15(9-13(14)19(24)25)30-18(12-6-7-12)23(26,27)28/h9-12,18-19H,3-8H2,1-2H3,(H,29,30).

What are the key properties of ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate?

ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate has a molecular weight of 532.54 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[6-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-4-(difluoromethyl)-3-pyridinyl]-4-(2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 166919986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).