5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol

C31H29F6N5O3 — CID 144505108

About 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol

5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol (PubChem CID 144505108) has the molecular formula C31H29F6N5O3 and a molecular weight of 633.59 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol
• PubChem CID: 144505108
• Molecular Formula: C31H29F6N5O3
• Molecular Weight: 633.59 g/mol
• Exact Mass: 633.22
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol
• SMILES: CCn1nc(C(F)(F)F)c2c1CCC(O)C2.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC=O)ccc1F
• InChI: InChI=1S/C21H16F3N3O2.C10H13F3N2O/c22-14-6-12(7-15(23)10-14)8-19(27-11-28)20-16(2-1-5-26-20)13-3-4-18(24)17(9-13)21(25)29;1-2-15-8-4-3-6(16)5-7(8)9(14-15)10(11,12)13/h1-7,9-11,19H,8H2,(H2,25,29)(H,27,28);6,16H,2-5H2,1H3
• InChIKey: MCKWYJUSZDYCOW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 123.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol (CID 144505108) is 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol is CCn1nc(C(F)(F)F)c2c1CCC(O)C2.NC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC=O)ccc1F.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol?

The InChIKey is MCKWYJUSZDYCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2.C10H13F3N2O/c22-14-6-12(7-15(23)10-14)8-19(27-11-28)20-16(2-1-5-26-20)13-3-4-18(24)17(9-13)21(25)29;1-2-15-8-4-3-6(16)5-7(8)9(14-15)10(11,12)13/h1-7,9-11,19H,8H2,(H2,25,29)(H,27,28);6,16H,2-5H2,1H3.

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol?

5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol has a molecular weight of 633.59 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-formamidoethyl]-3-pyridinyl]-2-fluorobenzamide;1-ethyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-5-ol is sourced from PubChem (CID 144505108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).