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

C39H39F3N6O4 — CID 177014930

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

N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177014930) has the molecular formula C39H39F3N6O4 and a molecular weight of 712.77 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 177014930
• Molecular Formula: C39H39F3N6O4
• Molecular Weight: 712.77 g/mol
• Exact Mass: 712.30
• IUPAC Name: N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: C=C(CN1CC2CC1CO2)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/C39H39F3N6O4/c1-4-47-37-32(24(3)45-48(37)29-14-6-5-7-15-29)33(34(38(47)51)44-36(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-43-35(49)23(2)20-46-21-31-18-30(46)22-52-31/h5-17,30-31,33-34H,2,4,18-22H2,1,3H3,(H,43,49)(H,44,50)/t30?,31?,33-,34+/m1/s1
• InChIKey: DLANXOVSELCZAP-RHHULBOPSA-N
• XLogP: 5.14
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.77
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 177014930) is N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is C=C(CN1CC2CC1CO2)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-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is DLANXOVSELCZAP-RHHULBOPSA-N. The full InChI is InChI=1S/C39H39F3N6O4/c1-4-47-37-32(24(3)45-48(37)29-14-6-5-7-15-29)33(34(38(47)51)44-36(50)27-12-9-13-28(17-27)39(40,41)42)26-11-8-10-25(16-26)19-43-35(49)23(2)20-46-21-31-18-30(46)22-52-31/h5-17,30-31,33-34H,2,4,18-22H2,1,3H3,(H,43,49)(H,44,50)/t30?,31?,33-,34+/m1/s1.

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

N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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 712.77 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,5S)-7-ethyl-3-methyl-4-[3-[[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)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 177014930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).