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

C26H27FN6O2 — CID 163375077

IUPACN'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C26H27FN6O2/c1-3-16-10-19(34)5-7-22(16)32-26(28)21-12-29-33-13-17(20-6-4-15(2)30-25(20)27)11-23(33)24(21)31-18-8-9-35-14-18/h4-7,10-13,18,31,34H,3,8-9,14H2,1-2H3,(H2,28,32)/t18-/m0/s1
InChIKeySJGRXINBERXUSA-SFHVURJKSA-N
MW474.54 g/mol
LogP4.35
Rot. Bonds6

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

N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375077) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375077
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC NameN'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C26H27FN6O2/c1-3-16-10-19(34)5-7-22(16)32-26(28)21-12-29-33-13-17(20-6-4-15(2)30-25(20)27)11-23(33)24(21)31-18-8-9-35-14-18/h4-7,10-13,18,31,34H,3,8-9,14H2,1-2H3,(H2,28,32)/t18-/m0/s1
InChIKeySJGRXINBERXUSA-SFHVURJKSA-N
XLogP4.35
TPSA110.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375077) is N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-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-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O)ccc1/N=C(\N)c1cnn2cc(-c3ccc(C)nc3F)cc2c1N[C@H]1CCOC1.
What is the InChIKey of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is SJGRXINBERXUSA-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-3-16-10-19(34)5-7-22(16)32-26(28)21-12-29-33-13-17(20-6-4-15(2)30-25(20)27)11-23(33)24(21)31-18-8-9-35-14-18/h4-7,10-13,18,31,34H,3,8-9,14H2,1-2H3,(H2,28,32)/t18-/m0/s1.
What are the key properties of N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 474.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).