N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C34H31FN6O5 — CID 68514554

About N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 68514554) has the molecular formula C34H31FN6O5 and a molecular weight of 622.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 68514554
• Molecular Formula: C34H31FN6O5
• Molecular Weight: 622.66 g/mol
• Exact Mass: 622.23
• IUPAC Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• SMILES: CNC(=O)c1ccc(-c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)C5CCN(C)C5=O)cc4F)c23)cc1
• InChI: InChI=1S/C34H31FN6O5/c1-36-32(42)22-8-6-21(7-9-22)30-29-28(14-16-37-31(29)41(39-30)19-20-4-11-24(45-3)12-5-20)46-27-13-10-23(18-26(27)35)38-33(43)25-15-17-40(2)34(25)44/h4-14,16,18,25H,15,17,19H2,1-3H3,(H,36,42)(H,38,43)
• InChIKey: UUUQKBGLEFKXAN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.66
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 68514554) is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CNC(=O)c1ccc(-c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)C5CCN(C)C5=O)cc4F)c23)cc1.

What is the InChIKey of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is UUUQKBGLEFKXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O5/c1-36-32(42)22-8-6-21(7-9-22)30-29-28(14-16-37-31(29)41(39-30)19-20-4-11-24(45-3)12-5-20)46-27-13-10-23(18-26(27)35)38-33(43)25-15-17-40(2)34(25)44/h4-14,16,18,25H,15,17,19H2,1-3H3,(H,36,42)(H,38,43).

What are the key properties of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 622.66 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 68514554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).