3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol

C27H33FN6O3 — CID 138715034

IUPAC3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(CC(C)(O)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C27H33FN6O3/c1-3-29-25-12-23-21(14-30-25)26(18-13-31-33(15-18)16-27(2,36)17-35)32-34(23)19-8-10-20(11-9-19)37-24-7-5-4-6-22(24)28/h4-7,12-15,19-20,35-36H,3,8-11,16-17H2,1-2H3,(H,29,30)
InChIKeyDHSUFEVYYCYPKS-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.17
Rot. Bonds9

About 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol

3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol (PubChem CID 138715034) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol
PubChem CID138715034
Molecular FormulaC27H33FN6O3
Molecular Weight508.60 g/mol
Exact Mass508.26
IUPAC Name3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(CC(C)(O)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1
InChIInChI=1S/C27H33FN6O3/c1-3-29-25-12-23-21(14-30-25)26(18-13-31-33(15-18)16-27(2,36)17-35)32-34(23)19-8-10-20(11-9-19)37-24-7-5-4-6-22(24)28/h4-7,12-15,19-20,35-36H,3,8-11,16-17H2,1-2H3,(H,29,30)
InChIKeyDHSUFEVYYCYPKS-UHFFFAOYSA-N
XLogP4.17
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol (CID 138715034) is 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol is CCNc1cc2c(cn1)c(-c1cnn(CC(C)(O)CO)c1)nn2C1CCC(Oc2ccccc2F)CC1.
What is the InChIKey of 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol?
The InChIKey is DHSUFEVYYCYPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-3-29-25-12-23-21(14-30-25)26(18-13-31-33(15-18)16-27(2,36)17-35)32-34(23)19-8-10-20(11-9-19)37-24-7-5-4-6-22(24)28/h4-7,12-15,19-20,35-36H,3,8-11,16-17H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol?
3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol has a molecular weight of 508.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-(ethylamino)-1-[4-(2-fluorophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 138715034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).