N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide

C28H24FN7O3 — CID 135204778

About N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide

N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide (PubChem CID 135204778) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide
• PubChem CID: 135204778
• Molecular Formula: C28H24FN7O3
• Molecular Weight: 525.54 g/mol
• Exact Mass: 525.19
• IUPAC Name: N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide
• SMILES: C=CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc6ccccc6o5)c(F)c4)c23)C1
• InChI: InChI=1S/C28H24FN7O3/c1-2-23(37)32-18-10-12-36(15-18)26-24-19(9-11-30-25(24)34-35-26)16-7-8-17(20(29)13-16)14-31-27(38)28-33-21-5-3-4-6-22(21)39-28/h2-9,11,13,18H,1,10,12,14-15H2,(H,31,38)(H,32,37)(H,30,34,35)/t18-/m1/s1
• InChIKey: MFFJETWCNWYREI-GOSISDBHSA-N
• XLogP: 3.72
• TPSA: 129.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.54
LogP ≤ 5	3.72
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-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide (CID 135204778) is N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide is C=CC(=O)N[C@@H]1CCN(c2n[nH]c3nccc(-c4ccc(CNC(=O)c5nc6ccccc6o5)c(F)c4)c23)C1.

What is the InChIKey of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide?

The InChIKey is MFFJETWCNWYREI-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FN7O3/c1-2-23(37)32-18-10-12-36(15-18)26-24-19(9-11-30-25(24)34-35-26)16-7-8-17(20(29)13-16)14-31-27(38)28-33-21-5-3-4-6-22(21)39-28/h2-9,11,13,18H,1,10,12,14-15H2,(H,31,38)(H,32,37)(H,30,34,35)/t18-/m1/s1.

What are the key properties of N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide?

N-[[2-fluoro-4-[3-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.72, 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-[(3R)-3-(prop-2-enoylamino)pyrrolidin-1-yl]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 135204778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).