N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C21H20F5N7O2S — CID 118278788

About N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118278788) has the molecular formula C21H20F5N7O2S and a molecular weight of 529.50 g/mol. Its IUPAC name is N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118278788
• Molecular Formula: C21H20F5N7O2S
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.13
• IUPAC Name: N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• SMILES: Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@@H]2CCN(CC(F)F)C2)nc1
• InChI: InChI=1S/C21H20F5N7O2S/c1-11-18(20(36-32-11)31-16-8-27-14(7-28-16)21(24,25)26)19(34)30-12-2-3-17(29-6-12)35-13-4-5-33(9-13)10-15(22)23/h2-3,6-8,13,15H,4-5,9-10H2,1H3,(H,28,31)(H,30,34)/t13-/m1/s1
• InChIKey: YFFRJHBSIHYTDG-CYBMUJFWSA-N
• XLogP: 4.37
• TPSA: 105.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The IUPAC name of N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118278788) is N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)Nc1ccc(O[C@@H]2CCN(CC(F)F)C2)nc1.

What is the InChIKey of N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

The InChIKey is YFFRJHBSIHYTDG-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20F5N7O2S/c1-11-18(20(36-32-11)31-16-8-27-14(7-28-16)21(24,25)26)19(34)30-12-2-3-17(29-6-12)35-13-4-5-33(9-13)10-15(22)23/h2-3,6-8,13,15H,4-5,9-10H2,1H3,(H,28,31)(H,30,34)/t13-/m1/s1.

What are the key properties of N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?

N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 529.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118278788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).