N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine

C17H19BrClFN4 — CID 87188231

IUPACN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine
SMILESCN(c1ccc(Cl)nn1)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H19BrClFN4/c1-23(17-5-4-16(19)21-22-17)13-6-8-24(9-7-13)11-12-2-3-15(20)14(18)10-12/h2-5,10,13H,6-9,11H2,1H3
InChIKeyPKJRXDSJBKBSNO-UHFFFAOYSA-N
MW413.72 g/mol
LogP4.13
Rot. Bonds4

About N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine

N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine (PubChem CID 87188231) has the molecular formula C17H19BrClFN4 and a molecular weight of 413.72 g/mol. Its IUPAC name is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine.

Molecular Properties

Compound NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine
PubChem CID87188231
Molecular FormulaC17H19BrClFN4
Molecular Weight413.72 g/mol
Exact Mass412.05
IUPAC NameN-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine
SMILESCN(c1ccc(Cl)nn1)C1CCN(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C17H19BrClFN4/c1-23(17-5-4-16(19)21-22-17)13-6-8-24(9-7-13)11-12-2-3-15(20)14(18)10-12/h2-5,10,13H,6-9,11H2,1H3
InChIKeyPKJRXDSJBKBSNO-UHFFFAOYSA-N
XLogP4.13
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine?
The IUPAC name of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine (CID 87188231) is N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine.
What is the SMILES notation for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine?
The canonical SMILES for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine is CN(c1ccc(Cl)nn1)C1CCN(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine?
The InChIKey is PKJRXDSJBKBSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClFN4/c1-23(17-5-4-16(19)21-22-17)13-6-8-24(9-7-13)11-12-2-3-15(20)14(18)10-12/h2-5,10,13H,6-9,11H2,1H3.
What are the key properties of N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine?
N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine has a molecular weight of 413.72 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-6-chloro-N-methylpyridazin-3-amine is sourced from PubChem (CID 87188231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).