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

C26H30F2N6O3 — CID 138715626

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

(2R)-3-[4-[1-[4-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 138715626) has the molecular formula C26H30F2N6O3 and a molecular weight of 512.56 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-(2,4-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-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 138715626
• Molecular Formula: C26H30F2N6O3
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.23
• IUPAC Name: (2R)-3-[4-[1-[4-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
• SMILES: CCNc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)nn2C1CCC(Oc2ccc(F)cc2F)CC1
• InChI: InChI=1S/C26H30F2N6O3/c1-2-29-25-10-23-21(12-30-25)26(16-11-31-33(13-16)14-19(36)15-35)32-34(23)18-4-6-20(7-5-18)37-24-8-3-17(27)9-22(24)28/h3,8-13,18-20,35-36H,2,4-7,14-15H2,1H3,(H,29,30)/t18?,19-,20?/m1/s1
• InChIKey: GXWUOMGVYYAKLG-IOJLRTSASA-N
• XLogP: 3.92
• TPSA: 110.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[4-(2,4-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-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 138715626) is (2R)-3-[4-[1-[4-(2,4-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-(2,4-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-(2,4-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(Oc2ccc(F)cc2F)CC1.

What is the InChIKey of (2R)-3-[4-[1-[4-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?

The InChIKey is GXWUOMGVYYAKLG-IOJLRTSASA-N. The full InChI is InChI=1S/C26H30F2N6O3/c1-2-29-25-10-23-21(12-30-25)26(16-11-31-33(13-16)14-19(36)15-35)32-34(23)18-4-6-20(7-5-18)37-24-8-3-17(27)9-22(24)28/h3,8-13,18-20,35-36H,2,4-7,14-15H2,1H3,(H,29,30)/t18?,19-,20?/m1/s1.

What are the key properties of (2R)-3-[4-[1-[4-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?

(2R)-3-[4-[1-[4-(2,4-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-(2,4-difluorophenoxy)cyclohexyl]-6-(ethylamino)pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 138715626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).