2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

C26H28FN7O — CID 138682772

IUPAC2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
SMILESCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C26H28FN7O/c1-26(2,16-28)33-15-17(13-31-33)25-20-14-30-24(29-3)12-22(20)34(32-25)18-8-10-19(11-9-18)35-23-7-5-4-6-21(23)27/h4-7,12-15,18-19H,8-11H2,1-3H3,(H,29,30)
InChIKeyWFGIZWPBCWZQOM-UHFFFAOYSA-N
MW473.56 g/mol
LogP5.30
Rot. Bonds6

About 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile

2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (PubChem CID 138682772) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
PubChem CID138682772
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile
SMILESCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C26H28FN7O/c1-26(2,16-28)33-15-17(13-31-33)25-20-14-30-24(29-3)12-22(20)34(32-25)18-8-10-19(11-9-18)35-23-7-5-4-6-21(23)27/h4-7,12-15,18-19H,8-11H2,1-3H3,(H,29,30)
InChIKeyWFGIZWPBCWZQOM-UHFFFAOYSA-N
XLogP5.30
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile (CID 138682772) is 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is CNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?
The InChIKey is WFGIZWPBCWZQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-26(2,16-28)33-15-17(13-31-33)25-20-14-30-24(29-3)12-22(20)34(32-25)18-8-10-19(11-9-18)35-23-7-5-4-6-21(23)27/h4-7,12-15,18-19H,8-11H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile?
2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile has a molecular weight of 473.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(2-fluorophenoxy)cyclohexyl]-6-(methylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 138682772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).