3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

C31H33FN6O2 — CID 135204882

About 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide

3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (PubChem CID 135204882) has the molecular formula C31H33FN6O2 and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• PubChem CID: 135204882
• Molecular Formula: C31H33FN6O2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.26
• IUPAC Name: 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cccc(C(C)(C)C)c5)c(F)c4)c23)C1
• InChI: InChI=1S/C31H33FN6O2/c1-5-26(39)38-14-12-23(18-38)35-29-27-24(11-13-33-28(27)36-37-29)19-9-10-21(25(32)16-19)17-34-30(40)20-7-6-8-22(15-20)31(2,3)4/h5-11,13,15-16,23H,1,12,14,17-18H2,2-4H3,(H,34,40)(H2,33,35,36,37)/t23-/m1/s1
• InChIKey: JXNHIKJMROLMAB-HSZRJFAPSA-N
• XLogP: 5.19
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide (CID 135204882) is 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide.

What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5cccc(C(C)(C)C)c5)c(F)c4)c23)C1.

What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

The InChIKey is JXNHIKJMROLMAB-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H33FN6O2/c1-5-26(39)38-14-12-23(18-38)35-29-27-24(11-13-33-28(27)36-37-29)19-9-10-21(25(32)16-19)17-34-30(40)20-7-6-8-22(15-20)31(2,3)4/h5-11,13,15-16,23H,1,12,14,17-18H2,2-4H3,(H,34,40)(H2,33,35,36,37)/t23-/m1/s1.

What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide?

3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide has a molecular weight of 540.64 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]benzamide is sourced from PubChem (CID 135204882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).