methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate

C22H27FN4O5 — CID 167777045

IUPACmethyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cnn3c2CC(CNC(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C22H27FN4O5/c1-22(2,3)32-21(30)24-11-13-7-8-27-18(9-13)15(12-25-27)19(28)26-17-10-14(20(29)31-4)5-6-16(17)23/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,24,30)(H,26,28)
InChIKeyKBQFZEWACSPYOQ-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate

methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate (PubChem CID 167777045) has the molecular formula C22H27FN4O5 and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate
PubChem CID167777045
Molecular FormulaC22H27FN4O5
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Namemethyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)c2cnn3c2CC(CNC(=O)OC(C)(C)C)CC3)c1
InChIInChI=1S/C22H27FN4O5/c1-22(2,3)32-21(30)24-11-13-7-8-27-18(9-13)15(12-25-27)19(28)26-17-10-14(20(29)31-4)5-6-16(17)23/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,24,30)(H,26,28)
InChIKeyKBQFZEWACSPYOQ-UHFFFAOYSA-N
XLogP3.15
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate (CID 167777045) is methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(F)c(NC(=O)c2cnn3c2CC(CNC(=O)OC(C)(C)C)CC3)c1.
What is the InChIKey of methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
The InChIKey is KBQFZEWACSPYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O5/c1-22(2,3)32-21(30)24-11-13-7-8-27-18(9-13)15(12-25-27)19(28)26-17-10-14(20(29)31-4)5-6-16(17)23/h5-6,10,12-13H,7-9,11H2,1-4H3,(H,24,30)(H,26,28).
What are the key properties of methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate?
methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate has a molecular weight of 446.48 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 167777045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).