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

C23H22F6N6O2S — CID 118284952

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

N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118284952) has the molecular formula C23H22F6N6O2S and a molecular weight of 560.52 g/mol. Its IUPAC name is N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
• PubChem CID: 118284952
• Molecular Formula: C23H22F6N6O2S
• Molecular Weight: 560.52 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-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(F)c(OC[C@@H]2CCN(CC(F)F)C2)c1
• InChI: InChI=1S/C23H22F6N6O2S/c1-12-20(22(38-34-12)33-19-8-30-17(7-31-19)23(27,28)29)21(36)32-14-2-3-15(24)16(6-14)37-11-13-4-5-35(9-13)10-18(25)26/h2-3,6-8,13,18H,4-5,9-11H2,1H3,(H,31,33)(H,32,36)/t13-/m1/s1
• InChIKey: QNWBRZYAPJQBTM-CYBMUJFWSA-N
• XLogP: 5.36
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118284952) is N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-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(F)c(OC[C@@H]2CCN(CC(F)F)C2)c1.

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

The InChIKey is QNWBRZYAPJQBTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22F6N6O2S/c1-12-20(22(38-34-12)33-19-8-30-17(7-31-19)23(27,28)29)21(36)32-14-2-3-15(24)16(6-14)37-11-13-4-5-35(9-13)10-18(25)26/h2-3,6-8,13,18H,4-5,9-11H2,1H3,(H,31,33)(H,32,36)/t13-/m1/s1.

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

N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 560.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]methoxy]-4-fluorophenyl]-3-methyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118284952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).