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

C28H24FN7O2S — CID 135205015

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

N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide (PubChem CID 135205015) has the molecular formula C28H24FN7O2S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide
• PubChem CID: 135205015
• Molecular Formula: C28H24FN7O2S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide
• SMILES: C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc6scnc6c5)c(F)c4)c23)C1
• InChI: InChI=1S/C28H24FN7O2S/c1-2-24(37)36-10-8-19(14-36)33-27-25-20(7-9-30-26(25)34-35-27)16-3-4-18(21(29)11-16)13-31-28(38)17-5-6-23-22(12-17)32-15-39-23/h2-7,9,11-12,15,19H,1,8,10,13-14H2,(H,31,38)(H2,30,33,34,35)/t19-/m1/s1
• InChIKey: VVQOHOJYILSVLR-LJQANCHMSA-N
• XLogP: 4.50
• TPSA: 115.90 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	541.61
LogP ≤ 5	4.50
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)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide (CID 135205015) is N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide.

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

The canonical SMILES for N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide is C=CC(=O)N1CC[C@@H](Nc2n[nH]c3nccc(-c4ccc(CNC(=O)c5ccc6scnc6c5)c(F)c4)c23)C1.

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

The InChIKey is VVQOHOJYILSVLR-LJQANCHMSA-N. The full InChI is InChI=1S/C28H24FN7O2S/c1-2-24(37)36-10-8-19(14-36)33-27-25-20(7-9-30-26(25)34-35-27)16-3-4-18(21(29)11-16)13-31-28(38)17-5-6-23-22(12-17)32-15-39-23/h2-7,9,11-12,15,19H,1,8,10,13-14H2,(H,31,38)(H2,30,33,34,35)/t19-/m1/s1.

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

N-[[2-fluoro-4-[3-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.50, 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)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 135205015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).