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

C26H30F2N6O3 — CID 138682915

IUPAC(2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(F)c2F)CC1
InChIInChI=1S/C26H30F2N6O3/c1-2-29-24-10-22-20(12-30-24)26(16-11-31-33(13-16)14-18(36)15-35)32-34(22)17-6-8-19(9-7-17)37-23-5-3-4-21(27)25(23)28/h3-5,10-13,17-19,35-36H,2,6-9,14-15H2,1H3,(H,29,30)/t17?,18-,19?/m1/s1
InChIKeyBOBXHTQRNIJTRO-JLAWEPINSA-N
MW512.56 g/mol
LogP3.92
Rot. Bonds9

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

(2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138682915) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
PubChem CID138682915
Molecular FormulaC26H30F2N6O3
Molecular Weight512.56 g/mol
Exact Mass512.23
IUPAC Name(2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
SMILESCCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(F)c2F)CC1
InChIInChI=1S/C26H30F2N6O3/c1-2-29-24-10-22-20(12-30-24)26(16-11-31-33(13-16)14-18(36)15-35)32-34(22)17-6-8-19(9-7-17)37-23-5-3-4-21(27)25(23)28/h3-5,10-13,17-19,35-36H,2,6-9,14-15H2,1H3,(H,29,30)/t17?,18-,19?/m1/s1
InChIKeyBOBXHTQRNIJTRO-JLAWEPINSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138682915) is (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2cccc(F)c2F)CC1.
What is the InChIKey of (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is BOBXHTQRNIJTRO-JLAWEPINSA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-2-29-24-10-22-20(12-30-24)26(16-11-31-33(13-16)14-18(36)15-35)32-34(22)17-6-8-19(9-7-17)37-23-5-3-4-21(27)25(23)28/h3-5,10-13,17-19,35-36H,2,6-9,14-15H2,1H3,(H,29,30)/t17?,18-,19?/m1/s1.
What are the key properties of (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?
(2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 512.56 g/mol, XLogP of 3.92, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[1-[4-(2,3-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138682915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).