N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide

C35H39FN8O4 — CID 176758255

About N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide

N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide (PubChem CID 176758255) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 g/mol. Its IUPAC name is N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
• PubChem CID: 176758255
• Molecular Formula: C35H39FN8O4
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.31
• IUPAC Name: N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide
• SMILES: C=C(CN1CCOCC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(CCF)n2)c1
• InChI: InChI=1S/C35H39FN8O4/c1-3-43-34-28(22-38-44(34)27-10-5-4-6-11-27)30(31(35(43)47)39-33(46)29-12-14-42(40-29)15-13-36)26-9-7-8-25(20-26)21-37-32(45)24(2)23-41-16-18-48-19-17-41/h4-12,14,20,22,30-31H,2-3,13,15-19,21,23H2,1H3,(H,37,45)(H,39,46)/t30-,31+/m1/s1
• InChIKey: JOMRRZOYDVLZMQ-JSOSNVBQSA-N
• XLogP: 2.84
• TPSA: 126.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.75
LogP ≤ 5	2.84
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-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The IUPAC name of N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide (CID 176758255) is N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide.

What is the SMILES notation for N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The canonical SMILES for N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide is C=C(CN1CCOCC1)C(=O)NCc1cccc([C@@H]2c3cnn(-c4ccccc4)c3N(CC)C(=O)[C@H]2NC(=O)c2ccn(CCF)n2)c1.

What is the InChIKey of N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide?

The InChIKey is JOMRRZOYDVLZMQ-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-3-43-34-28(22-38-44(34)27-10-5-4-6-11-27)30(31(35(43)47)39-33(46)29-12-14-42(40-29)15-13-36)26-9-7-8-25(20-26)21-37-32(45)24(2)23-41-16-18-48-19-17-41/h4-12,14,20,22,30-31H,2-3,13,15-19,21,23H2,1H3,(H,37,45)(H,39,46)/t30-,31+/m1/s1.

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

N-[(4R,5S)-7-ethyl-4-[3-[[2-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide has a molecular weight of 654.75 g/mol, XLogP of 2.84, 12 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-(morpholin-4-ylmethyl)prop-2-enoylamino]methyl]phenyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1-(2-fluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 176758255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).