3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine

C26H30FN5O3S — CID 171531158

About 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine

3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine (PubChem CID 171531158) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

• Compound Name: 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine
• PubChem CID: 171531158
• Molecular Formula: C26H30FN5O3S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine
• SMILES: C=Cc1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn12
• InChI: InChI=1S/C26H30FN5O3S/c1-5-24-21(8-6-13-28-22-11-10-18(36(4,33)34)16-25(22)35-3)30-26-23(9-7-14-32(24)26)29-20-12-15-31(2)17-19(20)27/h5,7,9-11,14,16,19-20,28-29H,1,12-13,15,17H2,2-4H3/t19-,20+/m0/s1
• InChIKey: YSSNQTXSNMTRCQ-VQTJNVASSA-N
• XLogP: 3.31
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.31
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-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine?

The IUPAC name of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine (CID 171531158) is 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine.

What is the SMILES notation for 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine?

The canonical SMILES for 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine is C=Cc1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn12.

What is the InChIKey of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine?

The InChIKey is YSSNQTXSNMTRCQ-VQTJNVASSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-5-24-21(8-6-13-28-22-11-10-18(36(4,33)34)16-25(22)35-3)30-26-23(9-7-14-32(24)26)29-20-12-15-31(2)17-19(20)27/h5,7,9-11,14,16,19-20,28-29H,1,12-13,15,17H2,2-4H3/t19-,20+/m0/s1.

What are the key properties of 3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine?

3-ethenyl-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine has a molecular weight of 511.62 g/mol, XLogP of 3.31, 7 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-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 171531158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).