methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate

C18H21FN4O3 — CID 155954484

IUPACmethyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(F)cc(C(=O)NC2CCc3nnc(C(C)C)n3C2)c1
InChIInChI=1S/C18H21FN4O3/c1-10(2)16-22-21-15-5-4-14(9-23(15)16)20-17(24)11-6-12(18(25)26-3)8-13(19)7-11/h6-8,10,14H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyZGUPROFJIMMIEM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.07
Rot. Bonds4

About methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate

methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate (PubChem CID 155954484) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate
PubChem CID155954484
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Namemethyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate
SMILESCOC(=O)c1cc(F)cc(C(=O)NC2CCc3nnc(C(C)C)n3C2)c1
InChIInChI=1S/C18H21FN4O3/c1-10(2)16-22-21-15-5-4-14(9-23(15)16)20-17(24)11-6-12(18(25)26-3)8-13(19)7-11/h6-8,10,14H,4-5,9H2,1-3H3,(H,20,24)
InChIKeyZGUPROFJIMMIEM-UHFFFAOYSA-N
XLogP2.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate?
The IUPAC name of methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate (CID 155954484) is methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate is COC(=O)c1cc(F)cc(C(=O)NC2CCc3nnc(C(C)C)n3C2)c1.
What is the InChIKey of methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate?
The InChIKey is ZGUPROFJIMMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-10(2)16-22-21-15-5-4-14(9-23(15)16)20-17(24)11-6-12(18(25)26-3)8-13(19)7-11/h6-8,10,14H,4-5,9H2,1-3H3,(H,20,24).
What are the key properties of methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate?
methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate has a molecular weight of 360.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)carbamoyl]benzoate is sourced from PubChem (CID 155954484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).