N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine

C21H15ClF2N4 — CID 91332925

IUPACN-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine
SMILESCc1ccc(N(Cc2ccnc3c(F)c(F)ccc23)c2cccc(Cl)c2)nn1
InChIInChI=1S/C21H15ClF2N4/c1-13-5-8-19(27-26-13)28(16-4-2-3-15(22)11-16)12-14-9-10-25-21-17(14)6-7-18(23)20(21)24/h2-11H,12H2,1H3
InChIKeyREGQIPHECJDGNP-UHFFFAOYSA-N
MW396.83 g/mol
LogP5.60
Rot. Bonds4

About N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine

N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine (PubChem CID 91332925) has the molecular formula C21H15ClF2N4 and a molecular weight of 396.83 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine
PubChem CID91332925
Molecular FormulaC21H15ClF2N4
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC NameN-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine
SMILESCc1ccc(N(Cc2ccnc3c(F)c(F)ccc23)c2cccc(Cl)c2)nn1
InChIInChI=1S/C21H15ClF2N4/c1-13-5-8-19(27-26-13)28(16-4-2-3-15(22)11-16)12-14-9-10-25-21-17(14)6-7-18(23)20(21)24/h2-11H,12H2,1H3
InChIKeyREGQIPHECJDGNP-UHFFFAOYSA-N
XLogP5.60
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.83
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine?
The IUPAC name of N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine (CID 91332925) is N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine is Cc1ccc(N(Cc2ccnc3c(F)c(F)ccc23)c2cccc(Cl)c2)nn1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine?
The InChIKey is REGQIPHECJDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4/c1-13-5-8-19(27-26-13)28(16-4-2-3-15(22)11-16)12-14-9-10-25-21-17(14)6-7-18(23)20(21)24/h2-11H,12H2,1H3.
What are the key properties of N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine?
N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine has a molecular weight of 396.83 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[(7,8-difluoroquinolin-4-yl)methyl]-6-methylpyridazin-3-amine is sourced from PubChem (CID 91332925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).