N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

C25H22N6O — CID 58374721

IUPACN-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESN#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32)
InChIKeyMACBUYCJZAASKV-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.42
Rot. Bonds7

About N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (PubChem CID 58374721) has the molecular formula C25H22N6O and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
PubChem CID58374721
Molecular FormulaC25H22N6O
Molecular Weight422.49 g/mol
Exact Mass422.19
IUPAC NameN-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
SMILESN#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32)
InChIKeyMACBUYCJZAASKV-UHFFFAOYSA-N
XLogP4.42
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide (CID 58374721) is N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is N#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1.
What is the InChIKey of N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
The InChIKey is MACBUYCJZAASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O/c26-15-14-18-4-1-2-5-21(18)27-16-17-8-10-19(11-9-17)22-6-3-7-23-28-25(30-31(22)23)29-24(32)20-12-13-20/h1-11,20,27H,12-14,16H2,(H,29,30,32).
What are the key properties of N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide?
N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide has a molecular weight of 422.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[[2-(cyanomethyl)anilino]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 58374721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).