N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide

C23H29F3N4O4S — CID 146606767

About N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide

N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide (PubChem CID 146606767) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide
• PubChem CID: 146606767
• Molecular Formula: C23H29F3N4O4S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.19
• IUPAC Name: N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide
• SMILES: COCCCn1nc2c(c1NC(=O)CSC)C(=O)NC(CCc1cccc(OCC(F)(F)F)c1)C2
• InChI: InChI=1S/C23H29F3N4O4S/c1-33-10-4-9-30-21(28-19(31)13-35-2)20-18(29-30)12-16(27-22(20)32)8-7-15-5-3-6-17(11-15)34-14-23(24,25)26/h3,5-6,11,16H,4,7-10,12-14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: CXWJLOFTGABXPA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide (CID 146606767) is N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide is COCCCn1nc2c(c1NC(=O)CSC)C(=O)NC(CCc1cccc(OCC(F)(F)F)c1)C2.

What is the InChIKey of N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide?

The InChIKey is CXWJLOFTGABXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-33-10-4-9-30-21(28-19(31)13-35-2)20-18(29-30)12-16(27-22(20)32)8-7-15-5-3-6-17(11-15)34-14-23(24,25)26/h3,5-6,11,16H,4,7-10,12-14H2,1-2H3,(H,27,32)(H,28,31).

What are the key properties of N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide?

N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide has a molecular weight of 514.57 g/mol, XLogP of 3.45, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-methoxypropyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-3-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 146606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).