7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

C23H26N8O — CID 146345303

IUPAC7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-n1cc(CCC(C)(C)O)nn1
InChIInChI=1S/C23H26N8O/c1-15(2)27-20-10-19(21-6-5-18-9-16(11-24)12-26-31(18)21)25-13-22(20)30-14-17(28-29-30)7-8-23(3,4)32/h5-6,9-10,12-15,32H,7-8H2,1-4H3,(H,25,27)
InChIKeyAETRJINIAIHPPM-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.37
Rot. Bonds7

About 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile

7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146345303) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146345303
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-n1cc(CCC(C)(C)O)nn1
InChIInChI=1S/C23H26N8O/c1-15(2)27-20-10-19(21-6-5-18-9-16(11-24)12-26-31(18)21)25-13-22(20)30-14-17(28-29-30)7-8-23(3,4)32/h5-6,9-10,12-15,32H,7-8H2,1-4H3,(H,25,27)
InChIKeyAETRJINIAIHPPM-UHFFFAOYSA-N
XLogP3.37
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamic acid
CID 146345399
7-[5-methyl-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 156836571
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2,2-difluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704785
N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 135307763
2-[4-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-1-yl]-N,N-dimethylacetamide
CID 146345318
4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol
CID 175044606
7-[4-[[(1R)-1-cyanoethyl]amino]-5-methyl-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 167244388
2-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]ethyl carbamate
CID 175099725
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(2-oxopropyl)cyclobutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 162221154
7-[4-(cyclohexylamino)-5-propan-2-yl-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 153404849
methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
CID 139315953
tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
CID 139316143

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 146345303) is 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1-n1cc(CCC(C)(C)O)nn1.
What is the InChIKey of 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is AETRJINIAIHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-15(2)27-20-10-19(21-6-5-18-9-16(11-24)12-26-31(18)21)25-13-22(20)30-14-17(28-29-30)7-8-23(3,4)32/h5-6,9-10,12-15,32H,7-8H2,1-4H3,(H,25,27).
What are the key properties of 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile?
7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 430.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(3-hydroxy-3-methylbutyl)triazol-1-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146345303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).