N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine

C21H18ClFN4O — CID 141134557

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cn(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C21H18ClFN4O/c1-13-11-27(2)18-10-24-26-21(20(13)18)25-16-6-7-19(17(22)9-16)28-12-14-4-3-5-15(23)8-14/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyXYDHBRPSKOICBL-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.39
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine (PubChem CID 141134557) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine
PubChem CID141134557
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine
SMILESCc1cn(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
InChIInChI=1S/C21H18ClFN4O/c1-13-11-27(2)18-10-24-26-21(20(13)18)25-16-6-7-19(17(22)9-16)28-12-14-4-3-5-15(23)8-14/h3-11H,12H2,1-2H3,(H,25,26)
InChIKeyXYDHBRPSKOICBL-UHFFFAOYSA-N
XLogP5.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-((4-aminopiperidin-1-yl)methyl)-N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11178756
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11524582
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 11590799
(4-Benzyloxy-3-chloro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11625514
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-(pyridin-3-ylmethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 11684098
N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)-5-((4-aminopiperidin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 11698674
5-[(4-aminopiperidin-1-yl)methyl]-N-[3-chloro-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 22055240
5-((1,4-diazepan-1-yl)methyl)-N-(4-(3-fluorobenzyloxy)-3-chlorophenyl)pyrrolo[1,2-f][1,2,4]triazin-4-amine
CID 22055262
4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-3-methyl-N-(3-(4-methylpiperazin-1-yl)propyl)-1H-pyrrolo[3,2-d]pyridazine-2-carboxamide
CID 24782622
4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-N-(2-(diethylamino)ethyl)-3-methyl-1H-pyrrolo[3,2-d]pyridazine-2-carboxamide
CID 24786207
N-(3-chlorobenzyl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407115
N-(4-chlorobenzyl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407117

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine (CID 141134557) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine is Cc1cn(C)c2cnnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine?
The InChIKey is XYDHBRPSKOICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-13-11-27(2)18-10-24-26-21(20(13)18)25-16-6-7-19(17(22)9-16)28-12-14-4-3-5-15(23)8-14/h3-11H,12H2,1-2H3,(H,25,26).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine has a molecular weight of 396.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-1,3-dimethylpyrrolo[2,3-d]pyridazin-4-amine is sourced from PubChem (CID 141134557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).