2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol

C17H14F3N5O2 — CID 170259104

IUPAC2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol
SMILESOc1cc(C(F)(F)F)cnc1-c1nnc(NC2CC(O)C2)c2ccncc12
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)8-3-13(27)15(22-6-8)14-12-7-21-2-1-11(12)16(25-24-14)23-9-4-10(26)5-9/h1-3,6-7,9-10,26-27H,4-5H2,(H,23,25)
InChIKeySEMYSOMRAHLXPK-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.75
Rot. Bonds3

About 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol

2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol (PubChem CID 170259104) has the molecular formula C17H14F3N5O2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol.

Molecular Properties

Compound Name2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol
PubChem CID170259104
Molecular FormulaC17H14F3N5O2
Molecular Weight377.33 g/mol
Exact Mass377.11
IUPAC Name2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol
SMILESOc1cc(C(F)(F)F)cnc1-c1nnc(NC2CC(O)C2)c2ccncc12
InChIInChI=1S/C17H14F3N5O2/c18-17(19,20)8-3-13(27)15(22-6-8)14-12-7-21-2-1-11(12)16(25-24-14)23-9-4-10(26)5-9/h1-3,6-7,9-10,26-27H,4-5H2,(H,23,25)
InChIKeySEMYSOMRAHLXPK-UHFFFAOYSA-N
XLogP2.75
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol with MolForge

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Related Compounds

2-[3-[(3-hydroxycyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259368
2-[4-[(3-hydroxycyclobutyl)amino]phthalazin-1-yl]-3-methyl-5-(trifluoromethyl)phenol
CID 170259050
2-[1-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 166518693
2-[1-[[(3R)-1-(2-hydroxyethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)phenol
CID 171852750
2-[4-[[(3R)-oxan-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852478
(1S,2R,3S)-3-[[1-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexane-1,2-diol
CID 174307424
2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171553788
2-[4-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 171852412
2-[3-[[5-[3-hydroxy-5-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-d]pyridazin-8-yl]amino]piperidin-1-yl]acetamide
CID 170259319
5-fluoro-2-[1-[[(1R,2R)-2-hydroxycyclohexyl]amino]pyrido[3,4-d]pyridazin-4-yl]phenol
CID 167292900
2-[6-[[1-(1-hydroxypropan-2-yl)piperidin-3-yl]amino]-4,5-dimethylpyridazin-3-yl]-5-(trifluoromethyl)pyridin-3-ol
CID 170259546
2-[4-[(2-hydroxycyclohexyl)methylamino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
CID 177308731

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol?
The IUPAC name of 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol (CID 170259104) is 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol.
What is the SMILES notation for 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol?
The canonical SMILES for 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol is Oc1cc(C(F)(F)F)cnc1-c1nnc(NC2CC(O)C2)c2ccncc12.
What is the InChIKey of 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol?
The InChIKey is SEMYSOMRAHLXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O2/c18-17(19,20)8-3-13(27)15(22-6-8)14-12-7-21-2-1-11(12)16(25-24-14)23-9-4-10(26)5-9/h1-3,6-7,9-10,26-27H,4-5H2,(H,23,25).
What are the key properties of 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol?
2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol has a molecular weight of 377.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxycyclobutyl)amino]pyrido[3,4-d]pyridazin-4-yl]-5-(trifluoromethyl)pyridin-3-ol is sourced from PubChem (CID 170259104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).