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

C27H29FN6O3 — CID 163375680

IUPACN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C27H29FN6O3/c1-4-16-9-24(35)21(28)10-22(16)33-27(29)20-12-31-34-13-17(19-11-30-25(36-3)7-15(19)2)8-23(34)26(20)32-18-5-6-37-14-18/h7-13,18,32,35H,4-6,14H2,1-3H3,(H2,29,33)/t18-/m0/s1
InChIKeyXKTWNUXTMGCFKF-SFHVURJKSA-N
MW504.57 g/mol
LogP4.36
Rot. Bonds7

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

N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375680) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]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-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375680
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC NameN'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C27H29FN6O3/c1-4-16-9-24(35)21(28)10-22(16)33-27(29)20-12-31-34-13-17(19-11-30-25(36-3)7-15(19)2)8-23(34)26(20)32-18-5-6-37-14-18/h7-13,18,32,35H,4-6,14H2,1-3H3,(H2,29,33)/t18-/m0/s1
InChIKeyXKTWNUXTMGCFKF-SFHVURJKSA-N
XLogP4.36
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.36
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'}

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Related Compounds

2-[5-(5-Methoxyindazol-1-yl)-3-pyridinyl]propan-2-ol
CID 90252835
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
US10766893, Example 17b
CID 138692710
US10766893, Example 12b
CID 138692736
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
US11535611, Example 28
CID 142608414
US11535611, Example 34
CID 149759242
US11535611, Example 38
CID 150226130
US11535611, Example 53
CID 151539182
US11535611, Example 47
CID 154640933

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]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-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375680) is N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]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-[[(3S)-oxolan-3-yl]amino]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-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cnc(OC)cc3C)cc2c1N[C@H]1CCOC1.
What is the InChIKey of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XKTWNUXTMGCFKF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-4-16-9-24(35)21(28)10-22(16)33-27(29)20-12-31-34-13-17(19-11-30-25(36-3)7-15(19)2)8-23(34)26(20)32-18-5-6-37-14-18/h7-13,18,32,35H,4-6,14H2,1-3H3,(H2,29,33)/t18-/m0/s1.
What are the key properties of N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 504.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 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-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).