3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

C26H27FN6O — CID 175949499

IUPAC3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3
InChIKeyVJVDDYPNPQDOOV-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.96
Rot. Bonds5

About 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile

3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (PubChem CID 175949499) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
PubChem CID175949499
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1
InChIInChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3
InChIKeyVJVDDYPNPQDOOV-UHFFFAOYSA-N
XLogP4.96
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
CID 175478886
4-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-3-ylmethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 169102660
2-fluoro-4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163709627
3-[2-(4-aminopiperidin-1-yl)-5-(3-methylimidazo[4,5-b]pyridin-6-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 175812905
3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile
CID 175974364
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103121
6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
CID 175478921
6-amino-2-chloro-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103085
4-[5-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474822
4-[5-(1-methylindazol-5-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 142474849
2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile
CID 165020634
4-[1-cycloheptyl-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[1-(cyclohexylmethyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]-2-methylbenzonitrile;1-(cyclopentylmethyl)-4-(3-fluorophenyl)-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridine;4-[1-[(1-methylazepan-4-yl)methyl]-5-(1-methylindazol-5-yl)pyrrolo[2,3-c]pyridin-4-yl]benzonitrile;4-[5-(1-methylindazol-5-yl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 163820958

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile (CID 175949499) is 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is CCOc1c(-c2ccc3c(cnn3C)c2)c(-c2cccc(C#N)c2F)nn1C1CCC(N)CC1.
What is the InChIKey of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
The InChIKey is VJVDDYPNPQDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-3-34-26-23(16-7-12-22-18(13-16)15-30-32(22)2)25(21-6-4-5-17(14-28)24(21)27)31-33(26)20-10-8-19(29)9-11-20/h4-7,12-13,15,19-20H,3,8-11,29H2,1-2H3.
What are the key properties of 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile?
3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile has a molecular weight of 458.54 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-aminocyclohexyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 175949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).