1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C28H29FN6O2 — CID 135204301

About 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135204301) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 135204301
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CN)c(F)c4)c23)C1
• InChI: InChI=1S/C28H29FN6O2/c1-3-25(36)34-13-11-21(17-34)32-27-26-23(19-6-7-20(15-30)24(29)14-19)10-12-31-28(26)35(33-27)16-18-4-8-22(37-2)9-5-18/h3-10,12,14,21H,1,11,13,15-17,30H2,2H3,(H,32,33)/t21-/m1/s1
• InChIKey: TYEXKOFHUAMMFG-OAQYLSRUSA-N
• XLogP: 3.95
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	3.95
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 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 135204301) is 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nn(Cc3ccc(OC)cc3)c3nccc(-c4ccc(CN)c(F)c4)c23)C1.

What is the InChIKey of 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is TYEXKOFHUAMMFG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-3-25(36)34-13-11-21(17-34)32-27-26-23(19-6-7-20(15-30)24(29)14-19)10-12-31-28(26)35(33-27)16-18-4-8-22(37-2)9-5-18/h3-10,12,14,21H,1,11,13,15-17,30H2,2H3,(H,32,33)/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 500.58 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135204301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).