N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

C36H35F3N8O4 — CID 176758301

About N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 176758301) has the molecular formula C36H35F3N8O4 and a molecular weight of 700.72 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• PubChem CID: 176758301
• Molecular Formula: C36H35F3N8O4
• Molecular Weight: 700.72 g/mol
• Exact Mass: 700.27
• IUPAC Name: N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide
• SMILES: C=C(CN1C[C@H]2C[C@@H]1CO2)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1
• InChI: InChI=1S/C36H35F3N8O4/c1-3-46-34-27(17-42-47(34)24-10-5-4-6-11-24)29(30(35(46)50)44-33(49)31-40-13-12-28(43-31)36(37,38)39)23-9-7-8-22(14-23)16-41-32(48)21(2)18-45-19-26-15-25(45)20-51-26/h4-14,17,25-26,29-30H,2-3,15-16,18-20H2,1H3,(H,41,48)(H,44,49)/t25-,26-,29-,30+/m1/s1
• InChIKey: XLFYRYOFNXGWHK-JQYHKRKISA-N
• XLogP: 3.62
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 176758301) is N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The canonical SMILES for N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is C=C(CN1C[C@H]2C[C@@H]1CO2)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2nccc(C(F)(F)F)n2)c1.

What is the InChIKey of N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

The InChIKey is XLFYRYOFNXGWHK-JQYHKRKISA-N. The full InChI is InChI=1S/C36H35F3N8O4/c1-3-46-34-27(17-42-47(34)24-10-5-4-6-11-24)29(30(35(46)50)44-33(49)31-40-13-12-28(43-31)36(37,38)39)23-9-7-8-22(14-23)16-41-32(48)21(2)18-45-19-26-15-25(45)20-51-26/h4-14,17,25-26,29-30H,2-3,15-16,18-20H2,1H3,(H,41,48)(H,44,49)/t25-,26-,29-,30+/m1/s1.

What are the key properties of N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide?

N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 700.72 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-7-ethyl-4-[3-[[2-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 176758301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).