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

C37H37F3N6O4 — CID 176758006

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

N-[7-ethyl-4-[2-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176758006) has the molecular formula C37H37F3N6O4 and a molecular weight of 686.74 g/mol. Its IUPAC name is N-[7-ethyl-4-[2-[[2-(morpholin-4-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-[7-ethyl-4-[2-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176758006
• Molecular Formula: C37H37F3N6O4
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.28
• IUPAC Name: N-[7-ethyl-4-[2-[[2-(morpholin-4-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(CN1CCOCC1)C(=O)NCc1ccccc1C1c2cnn(-c3ccccc3)c2N(CC)C(=O)C1NC(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C37H37F3N6O4/c1-3-45-35-30(22-42-46(35)28-13-5-4-6-14-28)31(32(36(45)49)43-34(48)25-11-9-12-27(20-25)37(38,39)40)29-15-8-7-10-26(29)21-41-33(47)24(2)23-44-16-18-50-19-17-44/h4-15,20,22,31-32H,2-3,16-19,21,23H2,1H3,(H,41,47)(H,43,48)
• InChIKey: CPMSBHFYWFLKGV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	4.69
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-[7-ethyl-4-[2-[[2-(morpholin-4-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-[7-ethyl-4-[2-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176758006) is N-[7-ethyl-4-[2-[[2-(morpholin-4-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-[7-ethyl-4-[2-[[2-(morpholin-4-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-[7-ethyl-4-[2-[[2-(morpholin-4-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(CN1CCOCC1)C(=O)NCc1ccccc1C1c2cnn(-c3ccccc3)c2N(CC)C(=O)C1NC(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[7-ethyl-4-[2-[[2-(morpholin-4-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 CPMSBHFYWFLKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O4/c1-3-45-35-30(22-42-46(35)28-13-5-4-6-14-28)31(32(36(45)49)43-34(48)25-11-9-12-27(20-25)37(38,39)40)29-15-8-7-10-26(29)21-41-33(47)24(2)23-44-16-18-50-19-17-44/h4-15,20,22,31-32H,2-3,16-19,21,23H2,1H3,(H,41,47)(H,43,48).

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

N-[7-ethyl-4-[2-[[2-(morpholin-4-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 686.74 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethyl-4-[2-[[2-(morpholin-4-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 176758006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).