N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide

C20H21FN6O2 — CID 167252692

IUPACN-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide
SMILESCC1CC=C(C2=NN(CC(=O)Nc3ccn4ncnc4c3F)C3OC3C=C2)CC1
InChIInChI=1S/C20H21FN6O2/c1-12-2-4-13(5-3-12)14-6-7-16-20(29-16)27(25-14)10-17(28)24-15-8-9-26-19(18(15)21)22-11-23-26/h4,6-9,11-12,16,20H,2-3,5,10H2,1H3,(H,24,28)
InChIKeyVNRAULPZDNQLJC-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.51
Rot. Bonds4

About N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide

N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide (PubChem CID 167252692) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide.

Molecular Properties

Compound NameN-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide
PubChem CID167252692
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC NameN-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide
SMILESCC1CC=C(C2=NN(CC(=O)Nc3ccn4ncnc4c3F)C3OC3C=C2)CC1
InChIInChI=1S/C20H21FN6O2/c1-12-2-4-13(5-3-12)14-6-7-16-20(29-16)27(25-14)10-17(28)24-15-8-9-26-19(18(15)21)22-11-23-26/h4,6-9,11-12,16,20H,2-3,5,10H2,1H3,(H,24,28)
InChIKeyVNRAULPZDNQLJC-UHFFFAOYSA-N
XLogP2.51
TPSA87.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide?
The IUPAC name of N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide (CID 167252692) is N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide.
What is the SMILES notation for N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide?
The canonical SMILES for N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide is CC1CC=C(C2=NN(CC(=O)Nc3ccn4ncnc4c3F)C3OC3C=C2)CC1.
What is the InChIKey of N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide?
The InChIKey is VNRAULPZDNQLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-12-2-4-13(5-3-12)14-6-7-16-20(29-16)27(25-14)10-17(28)24-15-8-9-26-19(18(15)21)22-11-23-26/h4,6-9,11-12,16,20H,2-3,5,10H2,1H3,(H,24,28).
What are the key properties of N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide?
N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide has a molecular weight of 396.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-[4-(4-methylcyclohexen-1-yl)-8-oxa-2,3-diazabicyclo[5.1.0]octa-3,5-dien-2-yl]acetamide is sourced from PubChem (CID 167252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).