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

C28H31F2N7O2 — CID 163375388

IUPAC4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CC(F)(F)CN1
InChIInChI=1S/C28H31F2N7O2/c1-4-17-8-20(38)5-6-23(17)36-27(31)22-13-35-37-14-18(21-12-32-25(39-3)7-16(21)2)9-24(37)26(22)33-11-19-10-28(29,30)15-34-19/h5-9,12-14,19,33-34,38H,4,10-11,15H2,1-3H3,(H2,31,36)/t19-/m1/s1
InChIKeyWEWKOERPUUWENU-LJQANCHMSA-N
MW535.60 g/mol
LogP4.43
Rot. Bonds8

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

4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375388) has the molecular formula C28H31F2N7O2 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375388
Molecular FormulaC28H31F2N7O2
Molecular Weight535.60 g/mol
Exact Mass535.25
IUPAC Name4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1NC[C@H]1CC(F)(F)CN1
InChIInChI=1S/C28H31F2N7O2/c1-4-17-8-20(38)5-6-23(17)36-27(31)22-13-35-37-14-18(21-12-32-25(39-3)7-16(21)2)9-24(37)26(22)33-11-19-10-28(29,30)15-34-19/h5-9,12-14,19,33-34,38H,4,10-11,15H2,1-3H3,(H2,31,36)/t19-/m1/s1
InChIKeyWEWKOERPUUWENU-LJQANCHMSA-N
XLogP4.43
TPSA122.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.43
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'}

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Related Compounds

Dihydropyrrolopyrazole, 7f
CID 21992672
2-[5-(5-Methoxyindazol-1-yl)-3-pyridinyl]propan-2-ol
CID 90252835
1H-Pyrido(3,4-b)indol-6-ol, 2,3,4,9-tetrahydro-1-((5-methoxy-3-indolyl)methyl)-
CID 3045956
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
2,2-difluoro-N-[(1R,2S)-1-[1-(6-methoxy-3-pyridinyl)indazol-5-yl]oxy-3-methyl-1-phenylbutan-2-yl]propanamide
CID 145965716
US9884048, Example 14
CID 121416490
US10034861, Example 188
CID 132273478
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375388) is 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-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)cc2c1NC[C@H]1CC(F)(F)CN1.
What is the InChIKey of 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is WEWKOERPUUWENU-LJQANCHMSA-N. The full InChI is InChI=1S/C28H31F2N7O2/c1-4-17-8-20(38)5-6-23(17)36-27(31)22-13-35-37-14-18(21-12-32-25(39-3)7-16(21)2)9-24(37)26(22)33-11-19-10-28(29,30)15-34-19/h5-9,12-14,19,33-34,38H,4,10-11,15H2,1-3H3,(H2,31,36)/t19-/m1/s1.
What are the key properties of 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 535.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).