methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

C18H20FN3O3S — CID 167760947

IUPACmethyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2SC)nn2c1CCCC2
InChIInChI=1S/C18H20FN3O3S/c1-25-18(24)16-13(21-22-8-4-3-5-14(16)22)10-20-17(23)12-7-6-11(19)9-15(12)26-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,23)
InChIKeyNWMMYUVQRYMZKN-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate

methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (PubChem CID 167760947) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
PubChem CID167760947
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(F)cc2SC)nn2c1CCCC2
InChIInChI=1S/C18H20FN3O3S/c1-25-18(24)16-13(21-22-8-4-3-5-14(16)22)10-20-17(23)12-7-6-11(19)9-15(12)26-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,23)
InChIKeyNWMMYUVQRYMZKN-UHFFFAOYSA-N
XLogP2.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate (CID 167760947) is methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(F)cc2SC)nn2c1CCCC2.
What is the InChIKey of methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
The InChIKey is NWMMYUVQRYMZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-25-18(24)16-13(21-22-8-4-3-5-14(16)22)10-20-17(23)12-7-6-11(19)9-15(12)26-2/h6-7,9H,3-5,8,10H2,1-2H3,(H,20,23).
What are the key properties of methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate?
methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-fluoro-2-methylsulfanylbenzoyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate is sourced from PubChem (CID 167760947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).