N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide

C25H27F3N6O4S — CID 178158216

About N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide

N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 178158216) has the molecular formula C25H27F3N6O4S and a molecular weight of 564.59 g/mol. Its IUPAC name is N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 178158216
• Molecular Formula: C25H27F3N6O4S
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.18
• IUPAC Name: N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide
• SMILES: Cn1cc(NC(=O)[C@H](CC2CCCO2)NC(=O)c2ccc(CN3CCOc4ncc(C(F)(F)F)cc43)s2)cn1
• InChI: InChI=1S/C25H27F3N6O4S/c1-33-13-16(12-30-33)31-22(35)19(10-17-3-2-7-37-17)32-23(36)21-5-4-18(39-21)14-34-6-8-38-24-20(34)9-15(11-29-24)25(26,27)28/h4-5,9,11-13,17,19H,2-3,6-8,10,14H2,1H3,(H,31,35)(H,32,36)/t17?,19-/m0/s1
• InChIKey: LHAOVEQQAMTNND-NNBQYGFHSA-N
• XLogP: 3.60
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide (CID 178158216) is N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide is Cn1cc(NC(=O)[C@H](CC2CCCO2)NC(=O)c2ccc(CN3CCOc4ncc(C(F)(F)F)cc43)s2)cn1.

What is the InChIKey of N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide?

The InChIKey is LHAOVEQQAMTNND-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H27F3N6O4S/c1-33-13-16(12-30-33)31-22(35)19(10-17-3-2-7-37-17)32-23(36)21-5-4-18(39-21)14-34-6-8-38-24-20(34)9-15(11-29-24)25(26,27)28/h4-5,9,11-13,17,19H,2-3,6-8,10,14H2,1H3,(H,31,35)(H,32,36)/t17?,19-/m0/s1.

What are the key properties of N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide?

N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 564.59 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(1-methylpyrazol-4-yl)amino]-1-oxo-3-(oxolan-2-yl)propan-2-yl]-5-[[7-(trifluoromethyl)-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 178158216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).