N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C28H32FN7O2 — CID 163375283

IUPACN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C28H32FN7O2/c1-4-17-10-25(37)22(29)11-23(17)35-28(30)21-14-34-36-15-18(20-13-32-26(38-3)8-16(20)2)9-24(36)27(21)33-12-19-6-5-7-31-19/h8-11,13-15,19,31,33,37H,4-7,12H2,1-3H3,(H2,30,35)/t19-/m1/s1
InChIKeyRUWRPMHMBLQPMO-LJQANCHMSA-N
MW517.61 g/mol
LogP4.32
Rot. Bonds8

About N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375283) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375283
Molecular FormulaC28H32FN7O2
Molecular Weight517.61 g/mol
Exact Mass517.26
IUPAC NameN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CCCN1
InChIInChI=1S/C28H32FN7O2/c1-4-17-10-25(37)22(29)11-23(17)35-28(30)21-14-34-36-15-18(20-13-32-26(38-3)8-16(20)2)9-24(36)27(21)33-12-19-6-5-7-31-19/h8-11,13-15,19,31,33,37H,4-7,12H2,1-3H3,(H2,30,35)/t19-/m1/s1
InChIKeyRUWRPMHMBLQPMO-LJQANCHMSA-N
XLogP4.32
TPSA122.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.32
H-Bond Donors ≤ 54
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-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(5-Methoxyindazol-1-yl)-3-pyridinyl]propan-2-ol
CID 90252835
2-(5-methoxy-1H-indol-3-yl)-N-[(6-pyrazol-1-yl-2-pyridinyl)methyl]ethanamine
CID 10736426
2-[(1-Ethyl-3-methyl-4-pyrazolyl)methyl]-1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 16187798
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
2-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluoro-3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190070
2-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16190420
1-(3-methoxyphenyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16191930
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(5-methylpyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388662
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(6-methoxypyridin-2-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155388991
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(1-methyltriazol-4-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389479
6-[3-(Difluoromethoxy)-4-fluorophenyl]-1-[(2-methoxypyridin-3-yl)methyl]pyrazolo[4,3-b]pyridine
CID 155389943

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375283) is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CCCN1.
What is the InChIKey of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is RUWRPMHMBLQPMO-LJQANCHMSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-4-17-10-25(37)22(29)11-23(17)35-28(30)21-14-34-36-15-18(20-13-32-26(38-3)8-16(20)2)9-24(36)27(21)33-12-19-6-5-7-31-19/h8-11,13-15,19,31,33,37H,4-7,12H2,1-3H3,(H2,30,35)/t19-/m1/s1.
What are the key properties of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 517.61 g/mol, XLogP of 4.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).