N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

C27H19FN6O — CID 53234586

IUPACN-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C27H19FN6O/c28-22-10-5-18(6-11-22)15-26(35)30-23-12-7-19(8-13-23)21-9-14-25-32-27(33-34(25)17-21)31-24-4-2-1-3-20(24)16-29/h1-14,17H,15H2,(H,30,35)(H,31,33)
InChIKeyQMCXPLCODOYMLR-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.33
Rot. Bonds6

About N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide

N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 53234586) has the molecular formula C27H19FN6O and a molecular weight of 462.49 g/mol. Its IUPAC name is N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
PubChem CID53234586
Molecular FormulaC27H19FN6O
Molecular Weight462.49 g/mol
Exact Mass462.16
IUPAC NameN-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide
SMILESN#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIInChI=1S/C27H19FN6O/c28-22-10-5-18(6-11-22)15-26(35)30-23-12-7-19(8-13-23)21-9-14-25-32-27(33-34(25)17-21)31-24-4-2-1-3-20(24)16-29/h1-14,17H,15H2,(H,30,35)(H,31,33)
InChIKeyQMCXPLCODOYMLR-UHFFFAOYSA-N
XLogP5.33
TPSA95.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
n-[3-(3-{4-[(Dimethylamino)methyl]phenyl}pyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 24884503
Mps-BAY1
CID 53234663
US9555022, Example 02.29
CID 54770142
US10513523, Example 190
CID 122656171
Sgc-CK2-1
CID 146681133
N-benzyl-4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]benzamide
CID 156021553
N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]cyclohexanecarboxamide
CID 7217821
N-(4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)-2-cyclohexylacetamide
CID 7532286
2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 44529771
N-(3-(3-(4-(dimethylamino)phenyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879960
3-{7-[3-(3-Trifluoromethyl-benzoylamino)-phenyl]-pyrazolo[1,5-a]pyrimidin-3-yl}-benzamide
CID 46880016

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 53234586) is N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1.
What is the InChIKey of N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is QMCXPLCODOYMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6O/c28-22-10-5-18(6-11-22)15-26(35)30-23-12-7-19(8-13-23)21-9-14-25-32-27(33-34(25)17-21)31-24-4-2-1-3-20(24)16-29/h1-14,17H,15H2,(H,30,35)(H,31,33).
What are the key properties of N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 462.49 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53234586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).