2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C24H28N6O — CID 174091145

IUPAC2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN[C@H]1CCCC[C@@H](n2ccc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1
InChIInChI=1S/C24H28N6O/c1-25-19-5-3-4-6-20(13-19)30-10-9-17-11-22(27-28-24(17)30)21-8-7-16(12-23(21)31)18-14-26-29(2)15-18/h7-12,14-15,19-20,25,31H,3-6,13H2,1-2H3/t19-,20+/m0/s1
InChIKeyCLIHHIGRFBGZDM-VQTJNVASSA-N
MW416.53 g/mol
LogP4.30
Rot. Bonds4

About 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 174091145) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID174091145
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN[C@H]1CCCC[C@@H](n2ccc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1
InChIInChI=1S/C24H28N6O/c1-25-19-5-3-4-6-20(13-19)30-10-9-17-11-22(27-28-24(17)30)21-8-7-16(12-23(21)31)18-14-26-29(2)15-18/h7-12,14-15,19-20,25,31H,3-6,13H2,1-2H3/t19-,20+/m0/s1
InChIKeyCLIHHIGRFBGZDM-VQTJNVASSA-N
XLogP4.30
TPSA80.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[(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-[(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
4-[3-hydroxy-4-[1-(oxan-4-yl)pyrazolo[3,4-c]pyridazin-5-yl]phenyl]-1-methylpyridin-2-one
CID 170041142
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
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-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
CID 155772591

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 174091145) is 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is CN[C@H]1CCCC[C@@H](n2ccc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1.
What is the InChIKey of 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is CLIHHIGRFBGZDM-VQTJNVASSA-N. The full InChI is InChI=1S/C24H28N6O/c1-25-19-5-3-4-6-20(13-19)30-10-9-17-11-22(27-28-24(17)30)21-8-7-16(12-23(21)31)18-14-26-29(2)15-18/h7-12,14-15,19-20,25,31H,3-6,13H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 416.53 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(1R,3S)-3-(methylamino)cycloheptyl]pyrrolo[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 174091145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).