(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol

C20H16F6N4O2 — CID 171104190

IUPAC(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(C(F)(F)F)nc23)C1
InChIInChI=1S/C20H16F6N4O2/c1-18(32)6-7-30(9-18)17-16-12(4-5-14(27-16)20(24,25)26)15(28-29-17)11-3-2-10(8-13(11)31)19(21,22)23/h2-5,8,31-32H,6-7,9H2,1H3/t18-/m0/s1
InChIKeyXOMMBZDWBPTKQB-SFHVURJKSA-N
MW458.36 g/mol
LogP4.40
Rot. Bonds2

About (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol

(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol (PubChem CID 171104190) has the molecular formula C20H16F6N4O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol
PubChem CID171104190
Molecular FormulaC20H16F6N4O2
Molecular Weight458.36 g/mol
Exact Mass458.12
IUPAC Name(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol
SMILESC[C@]1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(C(F)(F)F)nc23)C1
InChIInChI=1S/C20H16F6N4O2/c1-18(32)6-7-30(9-18)17-16-12(4-5-14(27-16)20(24,25)26)15(28-29-17)11-3-2-10(8-13(11)31)19(21,22)23/h2-5,8,31-32H,6-7,9H2,1H3/t18-/m0/s1
InChIKeyXOMMBZDWBPTKQB-SFHVURJKSA-N
XLogP4.40
TPSA82.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
CID 171104178
(3R)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]-3-phenylpyrrolidin-3-ol
CID 171104141
2-[8-[(5S)-1-oxa-7-azaspiro[4.4]nonan-7-yl]pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 171104216
2-[8-(1-oxa-7-azaspiro[4.4]nonan-7-yl)pyrido[2,3-d]pyridazin-5-yl]-5-(trifluoromethyl)phenol
CID 174225654
(3S)-4,4-difluoro-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-yl]pyrrolidin-3-ol
CID 171104152
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 103356160
2-(8-amino-2-methylpyrido[2,3-d]pyridazin-5-yl)-5-(trifluoromethyl)phenol;cyclohexane
CID 166456041
2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104180
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171104169
2-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171104130
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103725154
2-[4-[(2S)-2,6-dimethylmorpholin-4-yl]-8-methylphthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 174315304

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The IUPAC name of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol (CID 171104190) is (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol is C[C@]1(O)CCN(c2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccc(C(F)(F)F)nc23)C1.
What is the InChIKey of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
The InChIKey is XOMMBZDWBPTKQB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H16F6N4O2/c1-18(32)6-7-30(9-18)17-16-12(4-5-14(27-16)20(24,25)26)15(28-29-17)11-3-2-10(8-13(11)31)19(21,22)23/h2-5,8,31-32H,6-7,9H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol?
(3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 458.36 g/mol, XLogP of 4.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[2-hydroxy-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)pyrido[2,3-d]pyridazin-8-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 171104190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).