methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate

C27H30FN5O5S — CID 171531966

About methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate

methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate (PubChem CID 171531966) has the molecular formula C27H30FN5O5S and a molecular weight of 555.63 g/mol. Its IUPAC name is methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 171531966
• Molecular Formula: C27H30FN5O5S
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate
• SMILES: C=Cc1c(C#CCNc2ccc(S(C)(=O)=O)cc2OC)nn2c(N[C@@H]3CCN(C(=O)OC)C[C@@H]3F)cccc12
• InChI: InChI=1S/C27H30FN5O5S/c1-5-19-21(8-7-14-29-23-12-11-18(39(4,35)36)16-25(23)37-2)31-33-24(19)9-6-10-26(33)30-22-13-15-32(17-20(22)28)27(34)38-3/h5-6,9-12,16,20,22,29-30H,1,13-15,17H2,2-4H3/t20-,22+/m0/s1
• InChIKey: FXOKEOQPOKPKJU-RBBKRZOGSA-N
• XLogP: 3.44
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
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 methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate (CID 171531966) is methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate?

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

What is the InChIKey of methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate?

The InChIKey is FXOKEOQPOKPKJU-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H30FN5O5S/c1-5-19-21(8-7-14-29-23-12-11-18(39(4,35)36)16-25(23)37-2)31-33-24(19)9-6-10-26(33)30-22-13-15-32(17-20(22)28)27(34)38-3/h5-6,9-12,16,20,22,29-30H,1,13-15,17H2,2-4H3/t20-,22+/m0/s1.

What are the key properties of methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate?

methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-[[3-ethenyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 171531966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).