N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

C31H26F6N6O3 — CID 144505971

About N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one

N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (PubChem CID 144505971) has the molecular formula C31H26F6N6O3 and a molecular weight of 644.58 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

Molecular Properties

• Compound Name: N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
• PubChem CID: 144505971
• Molecular Formula: C31H26F6N6O3
• Molecular Weight: 644.58 g/mol
• Exact Mass: 644.20
• IUPAC Name: N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one
• SMILES: CCn1nc(C(F)(F)F)c2c1C(=O)C1CC21.NNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC=O)ccc1F
• InChI: InChI=1S/C21H17F3N4O2.C10H9F3N2O/c22-14-6-12(7-15(23)10-14)8-19(27-11-29)20-16(2-1-5-26-20)13-3-4-18(24)17(9-13)21(30)28-25;1-2-15-7-6(4-3-5(4)8(7)16)9(14-15)10(11,12)13/h1-7,9-11,19H,8,25H2,(H,27,29)(H,28,30);4-5H,2-3H2,1H3
• InChIKey: RGPMKUKZXZXPAS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?

The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one (CID 144505971) is N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one.

What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?

The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is CCn1nc(C(F)(F)F)c2c1C(=O)C1CC21.NNC(=O)c1cc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC=O)ccc1F.

What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?

The InChIKey is RGPMKUKZXZXPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2.C10H9F3N2O/c22-14-6-12(7-15(23)10-14)8-19(27-11-29)20-16(2-1-5-26-20)13-3-4-18(24)17(9-13)21(30)28-25;1-2-15-7-6(4-3-5(4)8(7)16)9(14-15)10(11,12)13/h1-7,9-11,19H,8,25H2,(H,27,29)(H,28,30);4-5H,2-3H2,1H3.

What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one?

N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one has a molecular weight of 644.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(hydrazinecarbonyl)phenyl]-2-pyridinyl]ethyl]formamide;7-ethyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-5-one is sourced from PubChem (CID 144505971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).