[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol

C17H21N5O2 — CID 50914913

IUPAC[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol
SMILESC[C@H]1CCCC[C@H]1Nc1c(-c2nc(CO)no2)cnn2cccc12
InChIInChI=1S/C17H21N5O2/c1-11-5-2-3-6-13(11)19-16-12(17-20-15(10-23)21-24-17)9-18-22-8-4-7-14(16)22/h4,7-9,11,13,19,23H,2-3,5-6,10H2,1H3/t11-,13+/m0/s1
InChIKeyDQOMTKAOJAOUFW-WCQYABFASA-N
MW327.39 g/mol
LogP2.87
Rot. Bonds4

About [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol

[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol (PubChem CID 50914913) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol
PubChem CID50914913
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol
SMILESC[C@H]1CCCC[C@H]1Nc1c(-c2nc(CO)no2)cnn2cccc12
InChIInChI=1S/C17H21N5O2/c1-11-5-2-3-6-13(11)19-16-12(17-20-15(10-23)21-24-17)9-18-22-8-4-7-14(16)22/h4,7-9,11,13,19,23H,2-3,5-6,10H2,1H3/t11-,13+/m0/s1
InChIKeyDQOMTKAOJAOUFW-WCQYABFASA-N
XLogP2.87
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol?
The IUPAC name of [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol (CID 50914913) is [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol.
What is the SMILES notation for [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol?
The canonical SMILES for [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol is C[C@H]1CCCC[C@H]1Nc1c(-c2nc(CO)no2)cnn2cccc12.
What is the InChIKey of [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol?
The InChIKey is DQOMTKAOJAOUFW-WCQYABFASA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-5-2-3-6-13(11)19-16-12(17-20-15(10-23)21-24-17)9-18-22-8-4-7-14(16)22/h4,7-9,11,13,19,23H,2-3,5-6,10H2,1H3/t11-,13+/m0/s1.
What are the key properties of [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol?
[5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol has a molecular weight of 327.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[(1R,2S)-2-methylcyclohexyl]amino]pyrrolo[1,2-b]pyridazin-3-yl]-1,2,4-oxadiazol-3-yl]methanol is sourced from PubChem (CID 50914913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).