N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide

C25H22FN5O3 — CID 163376053

IUPACN'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1COC(=O)C1
InChIInChI=1S/C25H22FN5O3/c1-14-7-22(32)19(26)10-20(14)30-25(27)18-11-28-31-12-16(15-5-3-2-4-6-15)8-21(31)24(18)29-17-9-23(33)34-13-17/h2-8,10-12,17,29,32H,9,13H2,1H3,(H2,27,30)/t17-/m0/s1
InChIKeyAKIZXPSTEFLWER-KRWDZBQOSA-N
MW459.48 g/mol
LogP3.92
Rot. Bonds5

About N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163376053) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163376053
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC NameN'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1COC(=O)C1
InChIInChI=1S/C25H22FN5O3/c1-14-7-22(32)19(26)10-20(14)30-25(27)18-11-28-31-12-16(15-5-3-2-4-6-15)8-21(31)24(18)29-17-9-23(33)34-13-17/h2-8,10-12,17,29,32H,9,13H2,1H3,(H2,27,30)/t17-/m0/s1
InChIKeyAKIZXPSTEFLWER-KRWDZBQOSA-N
XLogP3.92
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N'-(2-ethyl-4-hydroxyphenyl)-6-[2-methyl-5-(trifluoromethylsulfinyl)phenyl]-4-(oxolan-3-ylamino)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374857
N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-fluoro-6-methyl-3-pyridinyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374862
N'-(2-ethyl-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374915
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(1-methylpyrazol-4-yl)-4-[(5-oxopyrrolidin-3-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374942
4-[[(1R,3S)-3-aminocyclopentyl]methylamino]-N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(5-fluoro-4-hydroxy-2-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375019
6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-N'-(2-ethyl-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375047
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
N'-(2-chloro-5-fluoro-4-hydroxyphenyl)-6-[2-[(dimethylamino)methyl]phenyl]-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375094
5-[3-[N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)carbamimidoyl]-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazin-6-yl]-N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide
CID 163375119
N'-(2-ethyl-4-hydroxyphenyl)-6-(2-fluoro-3-pyridinyl)-4-[[(2R)-pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375129
N'-(2-ethyl-5-fluoro-4-hydroxyphenyl)-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375149
4-[[(2R)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methylamino]-N'-(2-ethyl-4-hydroxyphenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375254

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163376053) is N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide is Cc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3ccccc3)cc2c1N[C@@H]1COC(=O)C1.
What is the InChIKey of N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is AKIZXPSTEFLWER-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14-7-22(32)19(26)10-20(14)30-25(27)18-11-28-31-12-16(15-5-3-2-4-6-15)8-21(31)24(18)29-17-9-23(33)34-13-17/h2-8,10-12,17,29,32H,9,13H2,1H3,(H2,27,30)/t17-/m0/s1.
What are the key properties of N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 459.48 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-hydroxy-2-methylphenyl)-4-[[(3S)-5-oxooxolan-3-yl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163376053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).