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

C24H25F4N5O3S2 — CID 171531316

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

N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine (PubChem CID 171531316) has the molecular formula C24H25F4N5O3S2 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine.

Molecular Properties

• Compound Name: N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine
• PubChem CID: 171531316
• Molecular Formula: C24H25F4N5O3S2
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.13
• IUPAC Name: N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine
• SMILES: COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nn2c(N[C@@H]3CCNC[C@@H]3F)cccc2c1SC(F)(F)F
• InChI: InChI=1S/C24H25F4N5O3S2/c1-36-21-13-15(38(2,34)35)8-9-18(21)30-11-4-5-19-23(37-24(26,27)28)20-6-3-7-22(33(20)32-19)31-17-10-12-29-14-16(17)25/h3,6-9,13,16-17,29-31H,10-12,14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LDLRFPGUEXNFEE-DLBZAZTESA-N
• XLogP: 3.93
• TPSA: 96.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine?

The IUPAC name of N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine (CID 171531316) is N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine.

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

The canonical SMILES for N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1nn2c(N[C@@H]3CCNC[C@@H]3F)cccc2c1SC(F)(F)F.

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

The InChIKey is LDLRFPGUEXNFEE-DLBZAZTESA-N. The full InChI is InChI=1S/C24H25F4N5O3S2/c1-36-21-13-15(38(2,34)35)8-9-18(21)30-11-4-5-19-23(37-24(26,27)28)20-6-3-7-22(33(20)32-19)31-17-10-12-29-14-16(17)25/h3,6-9,13,16-17,29-31H,10-12,14H2,1-2H3/t16-,17+/m0/s1.

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

N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine has a molecular weight of 571.62 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-3-fluoropiperidin-4-yl]-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-7-amine is sourced from PubChem (CID 171531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).