(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate

C22H19N5O4 — CID 90795475

IUPAC(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)OC4(C(N)=O)CC4)CC3)nc12
InChIInChI=1S/C22H19N5O4/c1-30-16-6-5-15(14-4-2-3-13(11-14)12-23)27-17(16)25-19(26-27)21(7-8-21)20(29)31-22(9-10-22)18(24)28/h2-6,11H,7-10H2,1H3,(H2,24,28)
InChIKeyKGBRBQMPTDCPNH-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.87
Rot. Bonds6

About (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate

(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate (PubChem CID 90795475) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
PubChem CID90795475
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
SMILESCOc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)OC4(C(N)=O)CC4)CC3)nc12
InChIInChI=1S/C22H19N5O4/c1-30-16-6-5-15(14-4-2-3-13(11-14)12-23)27-17(16)25-19(26-27)21(7-8-21)20(29)31-22(9-10-22)18(24)28/h2-6,11H,7-10H2,1H3,(H2,24,28)
InChIKeyKGBRBQMPTDCPNH-UHFFFAOYSA-N
XLogP1.87
TPSA132.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 58074668
[1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropyl]methyl N-propan-2-ylcarbamate
CID 46830922
cyclohexyl 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
CID 162644677
tert-butyl 1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate
CID 71612117
1-[5-(4-aminophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-methylsulfonylethyl)cyclopropane-1-carboxamide
CID 70230839
1-[5-(4-aminophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-(2-sulfamoylethyl)cyclopropane-1-carboxamide
CID 70231703
2-(hydroxymethyl)-4-[8-methoxy-2-[1-(2-methylpropylcarbamoyl)cyclopropyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
CID 162672122
1-[[5-(3-cyanophenyl)-2-methoxyphenyl]methyl]-4-(methylamino)cyclohexane-1-carboxamide
CID 69166712
5-(3-cyanophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 3828786
2-cyclopropyl-8-methoxy-5-phenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 46833824
5-(2-cyclopropyl-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-5-yl)pyridine-3-carbonitrile;2-methylsulfonylethylcarbamic acid
CID 118913997
[1-[8-methoxy-5-(1-oxo-3H-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropyl]methyl N-cyclohexylcarbamate
CID 58074604

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate (CID 90795475) is (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate is COc1ccc(-c2cccc(C#N)c2)n2nc(C3(C(=O)OC4(C(N)=O)CC4)CC3)nc12.
What is the InChIKey of (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate?
The InChIKey is KGBRBQMPTDCPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-30-16-6-5-15(14-4-2-3-13(11-14)12-23)27-17(16)25-19(26-27)21(7-8-21)20(29)31-22(9-10-22)18(24)28/h2-6,11H,7-10H2,1H3,(H2,24,28).
What are the key properties of (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate?
(1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcyclopropyl) 1-[5-(3-cyanophenyl)-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 90795475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).