2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

C17H16ClF3N4 — CID 168861351

IUPAC2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESNC1CC2CN(c3nnc(Cl)cc3-c3ccc(F)c(F)c3F)CC2C1
InChIInChI=1S/C17H16ClF3N4/c18-14-5-12(11-1-2-13(19)16(21)15(11)20)17(24-23-14)25-6-8-3-10(22)4-9(8)7-25/h1-2,5,8-10H,3-4,6-7,22H2
InChIKeyLRAOAERXHMITHT-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.39
Rot. Bonds2

About 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine

2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (PubChem CID 168861351) has the molecular formula C17H16ClF3N4 and a molecular weight of 368.79 g/mol. Its IUPAC name is 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
PubChem CID168861351
Molecular FormulaC17H16ClF3N4
Molecular Weight368.79 g/mol
Exact Mass368.10
IUPAC Name2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
SMILESNC1CC2CN(c3nnc(Cl)cc3-c3ccc(F)c(F)c3F)CC2C1
InChIInChI=1S/C17H16ClF3N4/c18-14-5-12(11-1-2-13(19)16(21)15(11)20)17(24-23-14)25-6-8-3-10(22)4-9(8)7-25/h1-2,5,8-10H,3-4,6-7,22H2
InChIKeyLRAOAERXHMITHT-UHFFFAOYSA-N
XLogP3.39
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The IUPAC name of 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine (CID 168861351) is 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine.
What is the SMILES notation for 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The canonical SMILES for 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is NC1CC2CN(c3nnc(Cl)cc3-c3ccc(F)c(F)c3F)CC2C1.
What is the InChIKey of 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
The InChIKey is LRAOAERXHMITHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4/c18-14-5-12(11-1-2-13(19)16(21)15(11)20)17(24-23-14)25-6-8-3-10(22)4-9(8)7-25/h1-2,5,8-10H,3-4,6-7,22H2.
What are the key properties of 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine?
2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine has a molecular weight of 368.79 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(2,3,4-trifluorophenyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine is sourced from PubChem (CID 168861351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).