2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C22H23F2N5O2 — CID 170041415

IUPAC2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCC(F)(F)CC3)CCO4)c(O)c2)cn1
InChIInChI=1S/C22H23F2N5O2/c1-28-13-15(12-25-28)14-2-3-17(19(30)10-14)18-11-20-21(27-26-18)29(8-9-31-20)16-4-6-22(23,24)7-5-16/h2-3,10-13,16,30H,4-9H2,1H3
InChIKeyOSEPVQOPENSUEX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.03
Rot. Bonds3

About 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 170041415) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID170041415
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCC(F)(F)CC3)CCO4)c(O)c2)cn1
InChIInChI=1S/C22H23F2N5O2/c1-28-13-15(12-25-28)14-2-3-17(19(30)10-14)18-11-20-21(27-26-18)29(8-9-31-20)16-4-6-22(23,24)7-5-16/h2-3,10-13,16,30H,4-9H2,1H3
InChIKeyOSEPVQOPENSUEX-UHFFFAOYSA-N
XLogP4.03
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-Methylpyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenol
CID 136253082
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 154598955
2-[6-[[(1S,5R)-1,5-dimethyl-3-bicyclo[3.2.1]octanyl]-methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 154988033
2-[6-[Cyclohexyl(methyl)amino]pyridazin-3-yl]-5-[1-(difluoromethyl)pyrazol-4-yl]phenol
CID 154988135
trans-(1R,2R)-2-[[1-[2-[(4-methoxyphenyl)methoxy]-4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]amino]cyclohexan-1-ol
CID 166456076
2-[6-[cyclopropyl-[(1S,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
CID 166581100
2-[6-[[(6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166586656
2-[6-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166586733
2-[6-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166586762
2-[6-[(3S)-3-[cyclobutyl(2-fluoroethyl)amino]pyrrolidin-1-yl]pyridazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 167503546
2-[6-[(3R)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
CID 167503547
2-[6-[(3S)-3-(cyclobutylamino)pyrrolidin-1-yl]pyridazin-3-yl]-4-fluoro-5-(5-methoxy-3-pyridinyl)phenol
CID 167503661

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 170041415) is 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3CCC(F)(F)CC3)CCO4)c(O)c2)cn1.
What is the InChIKey of 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is OSEPVQOPENSUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-28-13-15(12-25-28)14-2-3-17(19(30)10-14)18-11-20-21(27-26-18)29(8-9-31-20)16-4-6-22(23,24)7-5-16/h2-3,10-13,16,30H,4-9H2,1H3.
What are the key properties of 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 427.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,4-difluorocyclohexyl)-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 170041415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).