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

C26H29F4N5O3S — CID 171532119

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

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine (PubChem CID 171532119) has the molecular formula C26H29F4N5O3S and a molecular weight of 567.61 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine.

Molecular Properties

• Compound Name: N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
• PubChem CID: 171532119
• Molecular Formula: C26H29F4N5O3S
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F
• InChI: InChI=1S/C26H29F4N5O3S/c1-34-13-10-19(18(27)16-34)32-22-7-5-12-35-23(15-26(28,29)30)20(33-25(22)35)6-4-11-31-21-9-8-17(39(3,36)37)14-24(21)38-2/h5,7-9,12,14,18-19,31-32H,10-11,13,15-16H2,1-3H3/t18-,19+/m0/s1
• InChIKey: FSCABVGXRHZJMC-RBUKOAKNSA-N
• XLogP: 3.77
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	3.77
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 N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine?

The IUPAC name of N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine (CID 171532119) is N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine.

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

The canonical SMILES for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nc2c(N[C@@H]3CCN(C)C[C@@H]3F)cccn2c1CC(F)(F)F.

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

The InChIKey is FSCABVGXRHZJMC-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H29F4N5O3S/c1-34-13-10-19(18(27)16-34)32-22-7-5-12-35-23(15-26(28,29)30)20(33-25(22)35)6-4-11-31-21-9-8-17(39(3,36)37)14-24(21)38-2/h5,7-9,12,14,18-19,31-32H,10-11,13,15-16H2,1-3H3/t18-,19+/m0/s1.

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

N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine has a molecular weight of 567.61 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridin-8-amine is sourced from PubChem (CID 171532119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).