N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine

C20H16ClFN4O — CID 143506921

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine
SMILESCc1[nH]cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc12
InChIInChI=1S/C20H16ClFN4O/c1-12-16-10-24-26-20(17(16)9-23-12)25-15-5-6-19(18(21)8-15)27-11-13-3-2-4-14(22)7-13/h2-10,23H,11H2,1H3,(H,25,26)
InChIKeyLDQGJSLGXXLIFZ-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.38
Rot. Bonds5

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 143506921) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine
PubChem CID143506921
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine
SMILESCc1[nH]cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc12
InChIInChI=1S/C20H16ClFN4O/c1-12-16-10-24-26-20(17(16)9-23-12)25-15-5-6-19(18(21)8-15)27-11-13-3-2-4-14(22)7-13/h2-10,23H,11H2,1H3,(H,25,26)
InChIKeyLDQGJSLGXXLIFZ-UHFFFAOYSA-N
XLogP5.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11524582
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(methylamino)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11597061
(4-Benzyloxy-3-chloro-phenyl)-(1,3,8a,9-tetraaza-fluoren-4-yl)-amine
CID 11625514
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-(4-fluorobenzyl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407114
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
N-(3-fluorobenzyl)-6-(4-ethoxyphenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazin-1-amine
CID 44407159

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine (CID 143506921) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine is Cc1[nH]cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)nncc12.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is LDQGJSLGXXLIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-12-16-10-24-26-20(17(16)9-23-12)25-15-5-6-19(18(21)8-15)27-11-13-3-2-4-14(22)7-13/h2-10,23H,11H2,1H3,(H,25,26).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 382.83 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-methyl-6H-pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 143506921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).