(5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

C25H21F5N4O2 — CID 59805964

About (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol

(5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (PubChem CID 59805964) has the molecular formula C25H21F5N4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

Molecular Properties

• Compound Name: (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
• PubChem CID: 59805964
• Molecular Formula: C25H21F5N4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.16
• IUPAC Name: (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol
• SMILES: CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2cnn3-c2ccc(F)nc2)c2ccc(F)c(O)c21
• InChI: InChI=1S/C25H21F5N4O2/c1-2-13-10-24(36,25(28,29)30)23(15-7-8-17(26)22(35)21(13)15)33-18-4-3-5-19-16(18)12-32-34(19)14-6-9-20(27)31-11-14/h3-9,11-13,23,33,35-36H,2,10H2,1H3/t13-,23+,24-/m1/s1
• InChIKey: KMYDIUVCHMQJOQ-YQQIJLMBSA-N
• XLogP: 5.75
• TPSA: 83.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The IUPAC name of (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol (CID 59805964) is (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol.

What is the SMILES notation for (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The canonical SMILES for (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3c2cnn3-c2ccc(F)nc2)c2ccc(F)c(O)c21.

What is the InChIKey of (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

The InChIKey is KMYDIUVCHMQJOQ-YQQIJLMBSA-N. The full InChI is InChI=1S/C25H21F5N4O2/c1-2-13-10-24(36,25(28,29)30)23(15-7-8-17(26)22(35)21(13)15)33-18-4-3-5-19-16(18)12-32-34(19)14-6-9-20(27)31-11-14/h3-9,11-13,23,33,35-36H,2,10H2,1H3/t13-,23+,24-/m1/s1.

What are the key properties of (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol?

(5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol has a molecular weight of 504.46 g/mol, XLogP of 5.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,8R)-8-ethyl-2-fluoro-5-[[1-(6-fluoro-3-pyridinyl)indazol-4-yl]amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-1,6-diol is sourced from PubChem (CID 59805964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).