N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide

C13H19ClF3N5O — CID 154642689

IUPACN-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(CNC[C@H](N)C(F)(F)F)c(Cl)nn1
InChIInChI=1S/C13H19ClF3N5O/c1-12(2,3)11(23)20-9-4-7(10(14)22-21-9)5-19-6-8(18)13(15,16)17/h4,8,19H,5-6,18H2,1-3H3,(H,20,21,23)/t8-/m0/s1
InChIKeyUNIOLAZGPDJRPY-QMMMGPOBSA-N
MW353.78 g/mol
LogP2.09
Rot. Bonds5

About N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide

N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide (PubChem CID 154642689) has the molecular formula C13H19ClF3N5O and a molecular weight of 353.78 g/mol. Its IUPAC name is N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide
PubChem CID154642689
Molecular FormulaC13H19ClF3N5O
Molecular Weight353.78 g/mol
Exact Mass353.12
IUPAC NameN-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1cc(CNC[C@H](N)C(F)(F)F)c(Cl)nn1
InChIInChI=1S/C13H19ClF3N5O/c1-12(2,3)11(23)20-9-4-7(10(14)22-21-9)5-19-6-8(18)13(15,16)17/h4,8,19H,5-6,18H2,1-3H3,(H,20,21,23)/t8-/m0/s1
InChIKeyUNIOLAZGPDJRPY-QMMMGPOBSA-N
XLogP2.09
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide (CID 154642689) is N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1cc(CNC[C@H](N)C(F)(F)F)c(Cl)nn1.
What is the InChIKey of N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide?
The InChIKey is UNIOLAZGPDJRPY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19ClF3N5O/c1-12(2,3)11(23)20-9-4-7(10(14)22-21-9)5-19-6-8(18)13(15,16)17/h4,8,19H,5-6,18H2,1-3H3,(H,20,21,23)/t8-/m0/s1.
What are the key properties of N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide?
N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide has a molecular weight of 353.78 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[(2S)-2-amino-3,3,3-trifluoropropyl]amino]methyl]-6-chloropyridazin-3-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 154642689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).