2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

C23H18FN5O — CID 122540420

IUPAC2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NCC3(c4ccccc4)COC3)cc3ncnn23)cc1F
InChIInChI=1S/C23H18FN5O/c24-20-8-16(6-7-17(20)11-25)21-9-19(10-22-27-15-28-29(21)22)26-12-23(13-30-14-23)18-4-2-1-3-5-18/h1-10,15,26H,12-14H2
InChIKeyGKXIHGMCEFJTEV-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.79
Rot. Bonds5

About 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile

2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (PubChem CID 122540420) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
PubChem CID122540420
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(NCC3(c4ccccc4)COC3)cc3ncnn23)cc1F
InChIInChI=1S/C23H18FN5O/c24-20-8-16(6-7-17(20)11-25)21-9-19(10-22-27-15-28-29(21)22)26-12-23(13-30-14-23)18-4-2-1-3-5-18/h1-10,15,26H,12-14H2
InChIKeyGKXIHGMCEFJTEV-UHFFFAOYSA-N
XLogP3.79
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile with MolForge

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Related Compounds

US10287286, Example 103
CID 122540722
N-(3-methoxypropyl)-2-[4-(2-methylpropyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 46948608
4-[3-[5-(2-Methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]oxane-4-carbonitrile
CID 155513391
US10287286, Example 116
CID 122540279
US10287286, Example 150
CID 122540282
US10287286, Example 210
CID 122540283
US10287286, Example 127
CID 122540288
US10287286, Example 181
CID 122540310
Benzonitrile, 4-[7-[[(4-fluorophenyl)methyl]amino][1,2,4]triazolo[1,5-a]pyridin-5-yl]-
CID 122540316
US10287286, Example 167
CID 122540326
US10287286, Example 246
CID 122540369
US10287286, Example 244
CID 122540397

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile (CID 122540420) is 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is N#Cc1ccc(-c2cc(NCC3(c4ccccc4)COC3)cc3ncnn23)cc1F.
What is the InChIKey of 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
The InChIKey is GKXIHGMCEFJTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-20-8-16(6-7-17(20)11-25)21-9-19(10-22-27-15-28-29(21)22)26-12-23(13-30-14-23)18-4-2-1-3-5-18/h1-10,15,26H,12-14H2.
What are the key properties of 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile?
2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile has a molecular weight of 399.43 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[7-[(3-phenyloxetan-3-yl)methylamino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile is sourced from PubChem (CID 122540420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).