2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine

C36H38F9N5O4 — CID 144668082

About 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine (PubChem CID 144668082) has the molecular formula C36H38F9N5O4 and a molecular weight of 775.71 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine
• PubChem CID: 144668082
• Molecular Formula: C36H38F9N5O4
• Molecular Weight: 775.71 g/mol
• Exact Mass: 775.28
• IUPAC Name: 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine
• SMILES: CC.CN.CNC(Cc1cc(F)cc(F)c1)c1nc(OC(C)=O)ccc1-c1ccc(F)c(C=O)c1.O=CCn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C23H19F3N2O3.C10H8F6N2O.C2H6.CH5N/c1-13(30)31-22-6-4-19(15-3-5-20(26)16(10-15)12-29)23(28-22)21(27-2)9-14-7-17(24)11-18(25)8-14;11-8(12)6-5-7(18(17-6)3-4-19)10(15,16)2-1-9(5,13)14;2*1-2/h3-8,10-12,21,27H,9H2,1-2H3;4,8H,1-3H2;1-2H3;2H2,1H3
• InChIKey: ULKOQMYVKKBXME-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine?

The IUPAC name of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine (CID 144668082) is 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine.

What is the SMILES notation for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine?

The canonical SMILES for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine is CC.CN.CNC(Cc1cc(F)cc(F)c1)c1nc(OC(C)=O)ccc1-c1ccc(F)c(C=O)c1.O=CCn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine?

The InChIKey is ULKOQMYVKKBXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3.C10H8F6N2O.C2H6.CH5N/c1-13(30)31-22-6-4-19(15-3-5-20(26)16(10-15)12-29)23(28-22)21(27-2)9-14-7-17(24)11-18(25)8-14;11-8(12)6-5-7(18(17-6)3-4-19)10(15,16)2-1-9(5,13)14;2*1-2/h3-8,10-12,21,27H,9H2,1-2H3;4,8H,1-3H2;1-2H3;2H2,1H3.

What are the key properties of 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine?

2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine has a molecular weight of 775.71 g/mol, XLogP of 8.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetaldehyde;[6-[2-(3,5-difluorophenyl)-1-(methylamino)ethyl]-5-(4-fluoro-3-formylphenyl)-2-pyridinyl] acetate;ethane;methanamine is sourced from PubChem (CID 144668082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).