N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C41H44F3N7O4 — CID 176758143

About N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176758143) has the molecular formula C41H44F3N7O4 and a molecular weight of 755.84 g/mol. Its IUPAC name is N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176758143
• Molecular Formula: C41H44F3N7O4
• Molecular Weight: 755.84 g/mol
• Exact Mass: 755.34
• IUPAC Name: N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CN1CCN(C2COC2)CC1)C(=O)NCc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C41H44F3N7O4/c1-4-50-39-34(27(3)47-51(39)32-14-6-5-7-15-32)35(36(40(50)54)46-38(53)30-12-9-13-31(21-30)41(42,43)44)29-11-8-10-28(20-29)22-45-37(52)26(2)23-48-16-18-49(19-17-48)33-24-55-25-33/h5-15,20-21,33,35-36H,2,4,16-19,22-25H2,1,3H3,(H,45,52)(H,46,53)/t35-,36+/m0/s1
• InChIKey: CCOJMFMRURYVQC-MPQUPPDSSA-N
• XLogP: 4.69
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	755.84
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176758143) is N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=C(CN1CCN(C2COC2)CC1)C(=O)NCc1cccc([C@H]2c3c(C)nn(-c4ccccc4)c3N(CC)C(=O)[C@@H]2NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is CCOJMFMRURYVQC-MPQUPPDSSA-N. The full InChI is InChI=1S/C41H44F3N7O4/c1-4-50-39-34(27(3)47-51(39)32-14-6-5-7-15-32)35(36(40(50)54)46-38(53)30-12-9-13-31(21-30)41(42,43)44)29-11-8-10-28(20-29)22-45-37(52)26(2)23-48-16-18-49(19-17-48)33-24-55-25-33/h5-15,20-21,33,35-36H,2,4,16-19,22-25H2,1,3H3,(H,45,52)(H,46,53)/t35-,36+/m0/s1.

What are the key properties of N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 755.84 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-7-ethyl-3-methyl-4-[3-[[2-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176758143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).