1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

C16H17FN6O — CID 97054284

IUPAC1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C16H17FN6O/c1-2-14-21-15-13(4-3-7-23(15)22-14)20-16(24)19-12-6-5-11(17)8-10(12)9-18/h5-6,8,13H,2-4,7H2,1H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyYBHPASTVOMBNDA-ZDUSSCGKSA-N
MW328.35 g/mol
LogP2.51
Rot. Bonds3

About 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea

1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (PubChem CID 97054284) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
PubChem CID97054284
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
SMILESCCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C16H17FN6O/c1-2-14-21-15-13(4-3-7-23(15)22-14)20-16(24)19-12-6-5-11(17)8-10(12)9-18/h5-6,8,13H,2-4,7H2,1H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyYBHPASTVOMBNDA-ZDUSSCGKSA-N
XLogP2.51
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea with MolForge

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 136513308
1-(2H-benzotriazol-5-yl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 75431637
1-(3-ethoxy-4-methylphenyl)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 71972136
1-[(1R)-1-(3-cyanophenyl)ethyl]-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea
CID 96537541
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
1-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-[3-[(R)-methylsulfinyl]phenyl]urea
CID 97054229
1-[(8R)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 97054067
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
2-(4-aminophenyl)-N-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)acetamide;dihydrochloride
CID 119900239
N-(2-cyano-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 78839686
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CID 97025761

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea (CID 97054284) is 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is CCc1nc2n(n1)CCC[C@@H]2NC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
The InChIKey is YBHPASTVOMBNDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-2-14-21-15-13(4-3-7-23(15)22-14)20-16(24)19-12-6-5-11(17)8-10(12)9-18/h5-6,8,13H,2-4,7H2,1H3,(H2,19,20,24)/t13-/m0/s1.
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea?
1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea has a molecular weight of 328.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[(8S)-2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]urea is sourced from PubChem (CID 97054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).