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

C35H35F2N5O3 — CID 163375149

IUPACN'-(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
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(OCc4ccccc4)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C35H35F2N5O3/c1-3-22-14-33(45-19-21-8-6-5-7-9-21)29(37)15-26(22)24-12-31-34(40-25-10-11-44-20-25)27(17-39-42(31)18-24)35(38)41-30-16-28(36)32(43)13-23(30)4-2/h5-9,12-18,25,40,43H,3-4,10-11,19-20H2,1-2H3,(H2,38,41)/t25-/m0/s1
InChIKeyDUBNDUQNWKNBRQ-VWLOTQADSA-N
MW611.69 g/mol
LogP6.93
Rot. Bonds10

About 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

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 (PubChem CID 163375149) has the molecular formula C35H35F2N5O3 and a molecular weight of 611.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID163375149
Molecular FormulaC35H35F2N5O3
Molecular Weight611.69 g/mol
Exact Mass611.27
IUPAC NameN'-(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
SMILESCCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(OCc4ccccc4)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C35H35F2N5O3/c1-3-22-14-33(45-19-21-8-6-5-7-9-21)29(37)15-26(22)24-12-31-34(40-25-10-11-44-20-25)27(17-39-42(31)18-24)35(38)41-30-16-28(36)32(43)13-23(30)4-2/h5-9,12-18,25,40,43H,3-4,10-11,19-20H2,1-2H3,(H2,38,41)/t25-/m0/s1
InChIKeyDUBNDUQNWKNBRQ-VWLOTQADSA-N
XLogP6.93
TPSA106.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.69
LogP ≤ 56.93
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

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
US11535611, Example 48
CID 150945753
N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
CID 59560621
1-(6-Fluoro-1-pyridin-3-ylindazol-5-yl)oxy-1-phenylpropan-2-amine
CID 66687956
1-[1-(6-Fluoro-3-pyridinyl)indazol-5-yl]oxy-1-phenylpropan-2-amine
CID 66687957
[2-(3,5-Difluoro-phenoxy)-ethyl]-{2-[1-(6-methoxy-quinolin-4-yl)-1H-pyrazol-4-yl]-1-methyl-ethyl}-amine
CID 68499706
(1R)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-N-methyl-1-quinolin-3-ylpropan-2-amine
CID 71095211
2-[4-[2-[1,2-Diamino-2-[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]ethyl]-4-fluorophenoxy]-2-methanimidoylanilino]ethanol
CID 118636656
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methyl-4-pyridinyl)-3,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-4-amine
CID 118972139
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(2-methyl-4-pyridinyl)-3,5,7,7a-tetrahydrofuro[3,4-d]pyrimidin-4-amine
CID 118972178
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(4-pyridin-2-yl-1H-indol-2-yl)methanol
CID 134424854
2-[3-[2-[5-[5-[(benzylamino)methyl]-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]-5-fluorophenoxy]-N,N-dimethylethanamine
CID 137113336

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(O)c(F)cc1/N=C(\N)c1cnn2cc(-c3cc(F)c(OCc4ccccc4)cc3CC)cc2c1N[C@H]1CCOC1.
What is the InChIKey of 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?
The InChIKey is DUBNDUQNWKNBRQ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H35F2N5O3/c1-3-22-14-33(45-19-21-8-6-5-7-9-21)29(37)15-26(22)24-12-31-34(40-25-10-11-44-20-25)27(17-39-42(31)18-24)35(38)41-30-16-28(36)32(43)13-23(30)4-2/h5-9,12-18,25,40,43H,3-4,10-11,19-20H2,1-2H3,(H2,38,41)/t25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 611.69 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163375149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).