N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide

C37H34F2N8O4 — CID 68516165

About N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide

N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide (PubChem CID 68516165) has the molecular formula C37H34F2N8O4 and a molecular weight of 692.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide
• PubChem CID: 68516165
• Molecular Formula: C37H34F2N8O4
• Molecular Weight: 692.73 g/mol
• Exact Mass: 692.27
• IUPAC Name: N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide
• SMILES: COc1ccc(Cn2ncc3c(N(CCN4CCOCC4)c4ccc(NC(=O)c5nccn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
• InChI: InChI=1S/C37H34F2N8O4/c1-50-29-9-2-25(3-10-29)24-47-35-30(23-42-47)32(12-13-41-35)46(17-16-44-18-20-51-21-19-44)33-11-6-27(22-31(33)39)43-36(48)34-37(49)45(15-14-40-34)28-7-4-26(38)5-8-28/h2-15,22-23H,16-21,24H2,1H3,(H,43,48)
• InChIKey: IPFLIWAHILWNSA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 119.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.73
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide (CID 68516165) is N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide is COc1ccc(Cn2ncc3c(N(CCN4CCOCC4)c4ccc(NC(=O)c5nccn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.

What is the InChIKey of N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

The InChIKey is IPFLIWAHILWNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N8O4/c1-50-29-9-2-25(3-10-29)24-47-35-30(23-42-47)32(12-13-41-35)46(17-16-44-18-20-51-21-19-44)33-11-6-27(22-31(33)39)43-36(48)34-37(49)45(15-14-40-34)28-7-4-26(38)5-8-28/h2-15,22-23H,16-21,24H2,1H3,(H,43,48).

What are the key properties of N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide?

N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide has a molecular weight of 692.73 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]-(2-morpholin-4-ylethyl)amino]phenyl]-4-(4-fluorophenyl)-3-oxopyrazine-2-carboxamide is sourced from PubChem (CID 68516165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).