4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile

C25H30FN5O2 — CID 166761643

IUPAC4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1CNc1ccc(C#N)c(C)c1
InChIInChI=1S/C25H30FN5O2/c1-6-8-17(4)33-23-13-22(31-25(32)30(5)24(7-2)29-31)21(26)12-19(23)15-28-20-10-9-18(14-27)16(3)11-20/h9-13,17,28H,6-8,15H2,1-5H3/t17-/m0/s1
InChIKeyHPLOPYNFIOJSND-KRWDZBQOSA-N
MW451.55 g/mol
LogP4.63
Rot. Bonds9

About 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile

4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile (PubChem CID 166761643) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile
PubChem CID166761643
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC Name4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile
SMILESCCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1CNc1ccc(C#N)c(C)c1
InChIInChI=1S/C25H30FN5O2/c1-6-8-17(4)33-23-13-22(31-25(32)30(5)24(7-2)29-31)21(26)12-19(23)15-28-20-10-9-18(14-27)16(3)11-20/h9-13,17,28H,6-8,15H2,1-5H3/t17-/m0/s1
InChIKeyHPLOPYNFIOJSND-KRWDZBQOSA-N
XLogP4.63
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile (CID 166761643) is 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile is CCC[C@H](C)Oc1cc(-n2nc(CC)n(C)c2=O)c(F)cc1CNc1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile?
The InChIKey is HPLOPYNFIOJSND-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-6-8-17(4)33-23-13-22(31-25(32)30(5)24(7-2)29-31)21(26)12-19(23)15-28-20-10-9-18(14-27)16(3)11-20/h9-13,17,28H,6-8,15H2,1-5H3/t17-/m0/s1.
What are the key properties of 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile?
4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile has a molecular weight of 451.55 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-ethyl-4-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(2S)-pentan-2-yl]oxyphenyl]methylamino]-2-methylbenzonitrile is sourced from PubChem (CID 166761643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).