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

C25H29FN6O — CID 168845812

IUPAC2-[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
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N([C@@H]3C[C@@H]5CCC[C@@H](N5)[C@@H]3F)CCC4)c(O)c2)cn1
InChIInChI=1S/C25H29FN6O/c1-31-14-17(13-27-31)15-7-8-19(23(33)11-15)21-10-16-4-3-9-32(25(16)30-29-21)22-12-18-5-2-6-20(28-18)24(22)26/h7-8,10-11,13-14,18,20,22,24,28,33H,2-6,9,12H2,1H3/t18-,20+,22+,24-/m0/s1
InChIKeyGPULAOGJHROIBX-AYEZKCMBSA-N
MW448.55 g/mol
LogP3.62
Rot. Bonds3

About 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

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 (PubChem CID 168845812) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168845812
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name2-[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
SMILESCn1cc(-c2ccc(-c3cc4c(nn3)N([C@@H]3C[C@@H]5CCC[C@@H](N5)[C@@H]3F)CCC4)c(O)c2)cn1
InChIInChI=1S/C25H29FN6O/c1-31-14-17(13-27-31)15-7-8-19(23(33)11-15)21-10-16-4-3-9-32(25(16)30-29-21)22-12-18-5-2-6-20(28-18)24(22)26/h7-8,10-11,13-14,18,20,22,24,28,33H,2-6,9,12H2,1H3/t18-,20+,22+,24-/m0/s1
InChIKeyGPULAOGJHROIBX-AYEZKCMBSA-N
XLogP3.62
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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
2-[6-[[(1S,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162372760
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360734
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-[9-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-5-methyl-7,8-dihydro-6H-pyridazino[3,4-b][1,4]diazepin-3-yl]-5-pyridazin-3-ylphenol
CID 168845886
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-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167360733
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-[(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
6-[7-[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-5-ol
CID 175988230
6-[7-[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-5,6-dihydropyrrolo[2,3-c]pyridazin-3-yl]-2-methyl-1,3-benzothiazol-5-ol
CID 174277466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2ccc(-c3cc4c(nn3)N([C@@H]3C[C@@H]5CCC[C@@H](N5)[C@@H]3F)CCC4)c(O)c2)cn1.
What is the InChIKey of 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?
The InChIKey is GPULAOGJHROIBX-AYEZKCMBSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-31-14-17(13-27-31)15-7-8-19(23(33)11-15)21-10-16-4-3-9-32(25(16)30-29-21)22-12-18-5-2-6-20(28-18)24(22)26/h7-8,10-11,13-14,18,20,22,24,28,33H,2-6,9,12H2,1H3/t18-,20+,22+,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 448.55 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168845812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).