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

C26H30F2N6O3 — CID 138715048

IUPAC2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H30F2N6O3/c1-2-29-25-10-24-21(12-30-25)26(16-11-31-33(13-16)18(14-35)15-36)32-34(24)17-3-5-19(6-4-17)37-20-7-8-22(27)23(28)9-20/h7-13,17-19,35-36H,2-6,14-15H2,1H3,(H,29,30)
InChIKeyUFDBOQLTGCHTCI-UHFFFAOYSA-N
MW512.56 g/mol
LogP4.09
Rot. Bonds9

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

2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (PubChem CID 138715048) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

Compound Name2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
PubChem CID138715048
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C26H30F2N6O3/c1-2-29-25-10-24-21(12-30-25)26(16-11-31-33(13-16)18(14-35)15-36)32-34(24)17-3-5-19(6-4-17)37-20-7-8-22(27)23(28)9-20/h7-13,17-19,35-36H,2-6,14-15H2,1H3,(H,29,30)
InChIKeyUFDBOQLTGCHTCI-UHFFFAOYSA-N
XLogP4.09
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The IUPAC name of 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol (CID 138715048) is 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol.
What is the SMILES notation for 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The canonical SMILES for 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is CCNc1cc2c(cn1)c(-c1cnn(C(CO)CO)c1)nn2C1CCC(Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
The InChIKey is UFDBOQLTGCHTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-2-29-25-10-24-21(12-30-25)26(16-11-31-33(13-16)18(14-35)15-36)32-34(24)17-3-5-19(6-4-17)37-20-7-8-22(27)23(28)9-20/h7-13,17-19,35-36H,2-6,14-15H2,1H3,(H,29,30).
What are the key properties of 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol?
2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 512.56 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(3,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 138715048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).