N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H29FN6O3 — CID 163375291

IUPACN'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NCC1(F)COC1
InChIInChI=1S/C27H29FN6O3/c1-4-17-8-19(35)5-6-22(17)33-26(29)21-11-32-34-12-18(20-10-30-24(36-3)7-16(20)2)9-23(34)25(21)31-13-27(28)14-37-15-27/h5-12,31,35H,4,13-15H2,1-3H3,(H2,29,33)
InChIKeyOPENWVGYNGPXMA-UHFFFAOYSA-N
MW504.57 g/mol
LogP4.17
Rot. Bonds8

About N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375291) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375291
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NCC1(F)COC1
InChIInChI=1S/C27H29FN6O3/c1-4-17-8-19(35)5-6-22(17)33-26(29)21-11-32-34-12-18(20-10-30-24(36-3)7-16(20)2)9-23(34)25(21)31-13-27(28)14-37-15-27/h5-12,31,35H,4,13-15H2,1-3H3,(H2,29,33)
InChIKeyOPENWVGYNGPXMA-UHFFFAOYSA-N
XLogP4.17
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide with MolForge

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Related Compounds

2-[5-(5-Methoxyindazol-1-yl)-3-pyridinyl]propan-2-ol
CID 90252835
3-(5-methoxy-3-pyridin-4-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)phenol
CID 90666126
7-Fluoro-6-methoxy-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]quinoline
CID 142464169
US11535611, Example 48
CID 150945753
US20230339900, Example 111
CID 162760861
US20230339900, Example 129
CID 162761015
N-[(6-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-5-yl)aniline
CID 90665371
N-[(6-methoxyquinolin-2-yl)methyl]-4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)aniline
CID 90668358
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(5-methylpyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388662
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyrazin-2-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155388890
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(6-methoxypyridin-2-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388991
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-(pyridin-2-ylmethyl)pyrazolo[4,3-b]pyridine
CID 155389101

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375291) is N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NCC1(F)COC1.
What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is OPENWVGYNGPXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-4-17-8-19(35)5-6-22(17)33-26(29)21-11-32-34-12-18(20-10-30-24(36-3)7-16(20)2)9-23(34)25(21)31-13-27(28)14-37-15-27/h5-12,31,35H,4,13-15H2,1-3H3,(H2,29,33).
What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 504.57 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-4-hydroxyphenyl)-4-[(3-fluorooxetan-3-yl)methylamino]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).