4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide

C28H33FN6O2 — CID 171531160

About 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide

4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide (PubChem CID 171531160) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide
• PubChem CID: 171531160
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide
• SMILES: C=Cc1c(C#CCNc2ccc(C(=O)N(C)C)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12
• InChI: InChI=1S/C28H33FN6O2/c1-6-20-22(9-8-15-30-24-13-12-19(17-26(24)37-5)28(36)33(2)3)32-35-25(20)10-7-11-27(35)31-23-14-16-34(4)18-21(23)29/h6-7,10-13,17,21,23,30-31H,1,14-16,18H2,2-5H3/t21-,23+/m0/s1
• InChIKey: OGLNHIXFIAYZDQ-JTHBVZDNSA-N
• XLogP: 3.61
• TPSA: 74.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide?

The IUPAC name of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide (CID 171531160) is 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide?

The canonical SMILES for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide is C=Cc1c(C#CCNc2ccc(C(=O)N(C)C)cc2OC)nn2c(N[C@@H]3CCN(C)C[C@@H]3F)cccc12.

What is the InChIKey of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide?

The InChIKey is OGLNHIXFIAYZDQ-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-6-20-22(9-8-15-30-24-13-12-19(17-26(24)37-5)28(36)33(2)3)32-35-25(20)10-7-11-27(35)31-23-14-16-34(4)18-21(23)29/h6-7,10-13,17,21,23,30-31H,1,14-16,18H2,2-5H3/t21-,23+/m0/s1.

What are the key properties of 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide?

4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-ethenyl-7-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]-3-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 171531160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).