5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

C27H34F5N5O2S — CID 166920119

About 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (PubChem CID 166920119) has the molecular formula C27H34F5N5O2S and a molecular weight of 587.66 g/mol. Its IUPAC name is 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• PubChem CID: 166920119
• Molecular Formula: C27H34F5N5O2S
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.24
• IUPAC Name: 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide
• SMILES: C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)C)sc1-c1cnc(N[C@@H]2CCCCC2(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C27H34F5N5O2S/c1-15-8-7-11-37(15)24(39)20-21(40-23(36-20)22(38)34-14-25(2,3)4)16-13-33-19(12-17(16)27(30,31)32)35-18-9-5-6-10-26(18,28)29/h12-13,15,18H,5-11,14H2,1-4H3,(H,33,35)(H,34,38)/t15-,18+/m0/s1
• InChIKey: GKDZZHDJRJIZIM-MAUKXSAKSA-N
• XLogP: 6.61
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide (CID 166920119) is 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)C)sc1-c1cnc(N[C@@H]2CCCCC2(F)F)cc1C(F)(F)F.

What is the InChIKey of 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

The InChIKey is GKDZZHDJRJIZIM-MAUKXSAKSA-N. The full InChI is InChI=1S/C27H34F5N5O2S/c1-15-8-7-11-37(15)24(39)20-21(40-23(36-20)22(38)34-14-25(2,3)4)16-13-33-19(12-17(16)27(30,31)32)35-18-9-5-6-10-26(18,28)29/h12-13,15,18H,5-11,14H2,1-4H3,(H,33,35)(H,34,38)/t15-,18+/m0/s1.

What are the key properties of 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide?

5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide has a molecular weight of 587.66 g/mol, XLogP of 6.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[(1R)-2,2-difluorocyclohexyl]amino]-4-(trifluoromethyl)-3-pyridinyl]-N-(2,2-dimethylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166920119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).