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

C27H30FN7O3 — CID 162773746

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

(2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 162773746) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 162773746
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol
• SMILES: [C-]#[N+]c1cccc(OC2CCC(n3nc(-c4cnn(C[C@@H](O)CO)c4)c4cnc(NCC)cc43)CC2)c1F
• InChI: InChI=1S/C27H30FN7O3/c1-3-30-25-11-23-21(13-31-25)27(17-12-32-34(14-17)15-19(37)16-36)33-35(23)18-7-9-20(10-8-18)38-24-6-4-5-22(29-2)26(24)28/h4-6,11-14,18-20,36-37H,3,7-10,15-16H2,1H3,(H,30,31)/t18?,19-,20?/m1/s1
• InChIKey: WSFLSMOVXCOVQM-IOJLRTSASA-N
• XLogP: 4.33
• TPSA: 114.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 162773746) is (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is [C-]#[N+]c1cccc(OC2CCC(n3nc(-c4cnn(C[C@@H](O)CO)c4)c4cnc(NCC)cc43)CC2)c1F.

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

The InChIKey is WSFLSMOVXCOVQM-IOJLRTSASA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-3-30-25-11-23-21(13-31-25)27(17-12-32-34(14-17)15-19(37)16-36)33-35(23)18-7-9-20(10-8-18)38-24-6-4-5-22(29-2)26(24)28/h4-6,11-14,18-20,36-37H,3,7-10,15-16H2,1H3,(H,30,31)/t18?,19-,20?/m1/s1.

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

(2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 519.58 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[6-(ethylamino)-1-[4-(2-fluoro-3-isocyanophenoxy)cyclohexyl]pyrazolo[4,3-c]pyridin-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 162773746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).