6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile

C26H29FN6O — CID 175478921

IUPAC6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(C2(F)C=CC=CC2C#N)nn1CC1CCNCC1
InChIInChI=1S/C26H29FN6O/c1-3-34-25-23(19-7-8-22-20(14-19)16-30-32(22)2)24(26(27)11-5-4-6-21(26)15-28)31-33(25)17-18-9-12-29-13-10-18/h4-8,11,14,16,18,21,29H,3,9-10,12-13,17H2,1-2H3
InChIKeyPHNBKKYGUOUGIE-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.27
Rot. Bonds6

About 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile

6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 175478921) has the molecular formula C26H29FN6O and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID175478921
Molecular FormulaC26H29FN6O
Molecular Weight460.56 g/mol
Exact Mass460.24
IUPAC Name6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(C2(F)C=CC=CC2C#N)nn1CC1CCNCC1
InChIInChI=1S/C26H29FN6O/c1-3-34-25-23(19-7-8-22-20(14-19)16-30-32(22)2)24(26(27)11-5-4-6-21(26)15-28)31-33(25)17-18-9-12-29-13-10-18/h4-8,11,14,16,18,21,29H,3,9-10,12-13,17H2,1-2H3
InChIKeyPHNBKKYGUOUGIE-UHFFFAOYSA-N
XLogP4.27
TPSA80.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile (CID 175478921) is 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile is CCOc1c(-c2ccc3c(cnn3C)c2)c(C2(F)C=CC=CC2C#N)nn1CC1CCNCC1.
What is the InChIKey of 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is PHNBKKYGUOUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O/c1-3-34-25-23(19-7-8-22-20(14-19)16-30-32(22)2)24(26(27)11-5-4-6-21(26)15-28)31-33(25)17-18-9-12-29-13-10-18/h4-8,11,14,16,18,21,29H,3,9-10,12-13,17H2,1-2H3.
What are the key properties of 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 460.56 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-ethoxy-4-(1-methylindazol-5-yl)-1-(piperidin-4-ylmethyl)pyrazol-3-yl]-6-fluorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 175478921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).