1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine

C19H16ClF3N4O — CID 165049552

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)(F)c1cc(Cl)ccc1-c1nnc(NC[C@H]2CCCO2)c2cnccc12
InChIInChI=1S/C19H16ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h3-6,8,10,12H,1-2,7,9H2,(H,25,27)/t12-/m1/s1
InChIKeyPLEXQRCFMVAUPC-GFCCVEGCSA-N
MW408.81 g/mol
LogP4.95
Rot. Bonds4

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine

1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (PubChem CID 165049552) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
PubChem CID165049552
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine
SMILESFC(F)(F)c1cc(Cl)ccc1-c1nnc(NC[C@H]2CCCO2)c2cnccc12
InChIInChI=1S/C19H16ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h3-6,8,10,12H,1-2,7,9H2,(H,25,27)/t12-/m1/s1
InChIKeyPLEXQRCFMVAUPC-GFCCVEGCSA-N
XLogP4.95
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine (CID 165049552) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is FC(F)(F)c1cc(Cl)ccc1-c1nnc(NC[C@H]2CCCO2)c2cnccc12.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
The InChIKey is PLEXQRCFMVAUPC-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c20-11-3-4-14(16(8-11)19(21,22)23)17-13-5-6-24-10-15(13)18(27-26-17)25-9-12-2-1-7-28-12/h3-6,8,10,12H,1-2,7,9H2,(H,25,27)/t12-/m1/s1.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine has a molecular weight of 408.81 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrido[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 165049552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).