N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

C18H17ClFN5O2 — CID 162653764

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cc(C3CC3)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN5O2/c1-10(12-4-5-14(19)15(20)6-12)22-17(26)9-24-18(27)25-16(23-24)7-13(8-21-25)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,26)/t10-/m0/s1
InChIKeyFGELCXMDRNZDIQ-JTQLQIEISA-N
MW389.82 g/mol
LogP2.44
Rot. Bonds5

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (PubChem CID 162653764) has the molecular formula C18H17ClFN5O2 and a molecular weight of 389.82 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
PubChem CID162653764
Molecular FormulaC18H17ClFN5O2
Molecular Weight389.82 g/mol
Exact Mass389.11
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1nc2cc(C3CC3)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFN5O2/c1-10(12-4-5-14(19)15(20)6-12)22-17(26)9-24-18(27)25-16(23-24)7-13(8-21-25)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,26)/t10-/m0/s1
InChIKeyFGELCXMDRNZDIQ-JTQLQIEISA-N
XLogP2.44
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide (CID 162653764) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2cc(C3CC3)cnn2c1=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
The InChIKey is FGELCXMDRNZDIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClFN5O2/c1-10(12-4-5-14(19)15(20)6-12)22-17(26)9-24-18(27)25-16(23-24)7-13(8-21-25)11-2-3-11/h4-8,10-11H,2-3,9H2,1H3,(H,22,26)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide has a molecular weight of 389.82 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(7-cyclopropyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)acetamide is sourced from PubChem (CID 162653764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).