2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

C21H23F2N9OS — CID 130365197

IUPAC2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccccc1-n1cc(CSc2cc(N)nc3n[nH]nc23)c(C(F)F)n1
InChIInChI=1S/C21H23F2N9OS/c1-31(2)8-7-25-21(33)13-5-3-4-6-14(13)32-10-12(17(29-32)19(22)23)11-34-15-9-16(24)26-20-18(15)27-30-28-20/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,25,33)(H3,24,26,27,28,30)
InChIKeyWYKVKCRDQRVINO-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.64
Rot. Bonds9

About 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide

2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 130365197) has the molecular formula C21H23F2N9OS and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID130365197
Molecular FormulaC21H23F2N9OS
Molecular Weight487.54 g/mol
Exact Mass487.17
IUPAC Name2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCNC(=O)c1ccccc1-n1cc(CSc2cc(N)nc3n[nH]nc23)c(C(F)F)n1
InChIInChI=1S/C21H23F2N9OS/c1-31(2)8-7-25-21(33)13-5-3-4-6-14(13)32-10-12(17(29-32)19(22)23)11-34-15-9-16(24)26-20-18(15)27-30-28-20/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,25,33)(H3,24,26,27,28,30)
InChIKeyWYKVKCRDQRVINO-UHFFFAOYSA-N
XLogP2.64
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide 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 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide (CID 130365197) is 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCNC(=O)c1ccccc1-n1cc(CSc2cc(N)nc3n[nH]nc23)c(C(F)F)n1.
What is the InChIKey of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is WYKVKCRDQRVINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N9OS/c1-31(2)8-7-25-21(33)13-5-3-4-6-14(13)32-10-12(17(29-32)19(22)23)11-34-15-9-16(24)26-20-18(15)27-30-28-20/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,25,33)(H3,24,26,27,28,30).
What are the key properties of 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide?
2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 487.54 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-amino-2H-triazolo[4,5-b]pyridin-7-yl)sulfanylmethyl]-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 130365197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).