5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine

C18H21F2N7 — CID 166060474

IUPAC5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2ccc(N3C=NN(CC(CN)=C(F)F)C3)cn2)cn1
InChIInChI=1S/C18H21F2N7/c1-25(2)17-6-3-13(8-23-17)16-5-4-15(9-22-16)26-11-24-27(12-26)10-14(7-21)18(19)20/h3-6,8-9,11H,7,10,12,21H2,1-2H3
InChIKeyONTCHXNFTVUEAN-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.34
Rot. Bonds6

About 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine

5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine (PubChem CID 166060474) has the molecular formula C18H21F2N7 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine.

Molecular Properties

Compound Name5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine
PubChem CID166060474
Molecular FormulaC18H21F2N7
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine
SMILESCN(C)c1ccc(-c2ccc(N3C=NN(CC(CN)=C(F)F)C3)cn2)cn1
InChIInChI=1S/C18H21F2N7/c1-25(2)17-6-3-13(8-23-17)16-5-4-15(9-22-16)26-11-24-27(12-26)10-14(7-21)18(19)20/h3-6,8-9,11H,7,10,12,21H2,1-2H3
InChIKeyONTCHXNFTVUEAN-UHFFFAOYSA-N
XLogP2.34
TPSA73.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-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 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine?
The IUPAC name of 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine (CID 166060474) is 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine.
What is the SMILES notation for 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine?
The canonical SMILES for 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine is CN(C)c1ccc(-c2ccc(N3C=NN(CC(CN)=C(F)F)C3)cn2)cn1.
What is the InChIKey of 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine?
The InChIKey is ONTCHXNFTVUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N7/c1-25(2)17-6-3-13(8-23-17)16-5-4-15(9-22-16)26-11-24-27(12-26)10-14(7-21)18(19)20/h3-6,8-9,11H,7,10,12,21H2,1-2H3.
What are the key properties of 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine?
5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine has a molecular weight of 373.41 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-3H-1,2,4-triazol-4-yl]-2-pyridinyl]-N,N-dimethylpyridin-2-amine is sourced from PubChem (CID 166060474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).