N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C30H29FN6O4 — CID 135204183

About N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 135204183) has the molecular formula C30H29FN6O4 and a molecular weight of 556.60 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• PubChem CID: 135204183
• Molecular Formula: C30H29FN6O4
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.22
• IUPAC Name: N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• SMILES: C=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc6c(c5)OCCCO6)c(F)c4)c23)C1
• InChI: InChI=1S/C30H29FN6O4/c1-2-26(38)37-11-9-21(17-37)34-29-27-22(8-10-32-28(27)35-36-29)18-4-5-20(23(31)14-18)16-33-30(39)19-6-7-24-25(15-19)41-13-3-12-40-24/h2,4-8,10,14-15,21H,1,3,9,11-13,16-17H2,(H,33,39)(H2,32,34,35,36)
• InChIKey: LKDMYERNCLKMKB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
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-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 135204183) is N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is C=CC(=O)N1CCC(Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc6c(c5)OCCCO6)c(F)c4)c23)C1.

What is the InChIKey of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

The InChIKey is LKDMYERNCLKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O4/c1-2-26(38)37-11-9-21(17-37)34-29-27-22(8-10-32-28(27)35-36-29)18-4-5-20(23(31)14-18)16-33-30(39)19-6-7-24-25(15-19)41-13-3-12-40-24/h2,4-8,10,14-15,21H,1,3,9,11-13,16-17H2,(H,33,39)(H2,32,34,35,36).

What are the key properties of N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?

N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 556.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[3-[(1-prop-2-enoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 135204183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).