3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine

C28H34FN5O3S — CID 171531581

About 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine

3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 171531581) has the molecular formula C28H34FN5O3S and a molecular weight of 539.68 g/mol. Its IUPAC name is 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

• Compound Name: 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine
• PubChem CID: 171531581
• Molecular Formula: C28H34FN5O3S
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.24
• IUPAC Name: 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine
• SMILES: C=Cc1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)nn2c(N[C@@H]3CCN(C(C)C)C[C@@H]3F)cccc12
• InChI: InChI=1S/C28H34FN5O3S/c1-6-21-23(9-8-15-30-25-13-12-20(38(5,35)36)17-27(25)37-4)32-34-26(21)10-7-11-28(34)31-24-14-16-33(19(2)3)18-22(24)29/h6-7,10-13,17,19,22,24,30-31H,1,14-16,18H2,2-5H3/t22-,24+/m0/s1
• InChIKey: LTEYHVNJOQRCPD-LADGPHEKSA-N
• XLogP: 4.09
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine?

The IUPAC name of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine (CID 171531581) is 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine.

What is the SMILES notation for 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine?

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

What is the InChIKey of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine?

The InChIKey is LTEYHVNJOQRCPD-LADGPHEKSA-N. The full InChI is InChI=1S/C28H34FN5O3S/c1-6-21-23(9-8-15-30-25-13-12-20(38(5,35)36)17-27(25)37-4)32-34-26(21)10-7-11-28(34)31-24-14-16-33(19(2)3)18-22(24)29/h6-7,10-13,17,19,22,24,30-31H,1,14-16,18H2,2-5H3/t22-,24+/m0/s1.

What are the key properties of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine?

3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 539.68 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-N-[(3S,4R)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 171531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).