2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C25H28F2N6O — CID 168845805

IUPAC2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCC4)c(O)c2)cn1
InChIInChI=1S/C25H28F2N6O/c1-32-14-17(13-28-32)15-4-5-21(23(34)8-15)22-7-16-3-2-6-33(24(16)31-30-22)20-9-18-11-25(26,27)12-19(10-20)29-18/h4-5,7-8,13-14,18-20,29,34H,2-3,6,9-12H2,1H3/t18-,19-/m0/s1
InChIKeyXSSUPRVPHTYVGW-OALUTQOASA-N
MW466.54 g/mol
LogP3.92
Rot. Bonds3

About 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 168845805) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID168845805
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCC4)c(O)c2)cn1
InChIInChI=1S/C25H28F2N6O/c1-32-14-17(13-28-32)15-4-5-21(23(34)8-15)22-7-16-3-2-6-33(24(16)31-30-22)20-9-18-11-25(26,27)12-19(10-20)29-18/h4-5,7-8,13-14,18-20,29,34H,2-3,6,9-12H2,1H3/t18-,19-/m0/s1
InChIKeyXSSUPRVPHTYVGW-OALUTQOASA-N
XLogP3.92
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Related Compounds

5-(1-methylpyrazol-4-yl)-2-[7-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]phenol
CID 168845868
2-[8-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845812
2-[8-[(1R,2S)-2-fluorocyclohexyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170041493
2-[9-[(5S)-9-azabicyclo[3.3.1]nonan-3-yl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170037930
2-[8-[(1R,5S)-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
CID 168845887
2-[1-[(5R)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[3,4-c]pyridazin-5-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845744
2-[7-(9-azabicyclo[3.3.1]nonan-3-yl)imidazo[4,5-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 168845902
2-(8-cyclohexyl-5-methyl-6,7-dihydropyrazino[2,3-c]pyridazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041217
2-(8-cyclopentyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041170
5-(1-methylpyrazol-4-yl)-2-[8-[(5R)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-6H-pyrano[3,2-c]pyridazin-3-yl]phenol
CID 170037919
2-[9-[(1R)-3,3-difluorocyclopentyl]-5,6,7,8-tetrahydropyridazino[3,4-b]azepin-3-yl]-5-pyrazol-1-ylphenol
CID 170042774
methyl-[7-[3-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-7,8-dihydro-6H-pyridazino[4,3-b][1,4]oxazepin-9-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
CID 174090770

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 168845805) is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cc4c(nn3)N(C3C[C@H]5CC(F)(F)C[C@H](C3)N5)CCC4)c(O)c2)cn1.
What is the InChIKey of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is XSSUPRVPHTYVGW-OALUTQOASA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-32-14-17(13-28-32)15-4-5-21(23(34)8-15)22-7-16-3-2-6-33(24(16)31-30-22)20-9-18-11-25(26,27)12-19(10-20)29-18/h4-5,7-8,13-14,18-20,29,34H,2-3,6,9-12H2,1H3/t18-,19-/m0/s1.
What are the key properties of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 466.54 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 168845805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).