ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate

C25H20ClF9N6O4 — CID 162611587

About ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate

ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate (PubChem CID 162611587) has the molecular formula C25H20ClF9N6O4 and a molecular weight of 674.91 g/mol. Its IUPAC name is ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate
• PubChem CID: 162611587
• Molecular Formula: C25H20ClF9N6O4
• Molecular Weight: 674.91 g/mol
• Exact Mass: 674.11
• IUPAC Name: ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate
• SMILES: CCOC(=O)N(C(=O)c1cc(C(C=Nc2c(OC(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)nn2C)=CN)ccc1Cl)C1(C#N)CC1
• InChI: InChI=1S/C25H20ClF9N6O4/c1-3-44-21(43)41(22(11-37)6-7-22)19(42)14-8-12(4-5-15(14)26)13(9-36)10-38-18-16(45-20(27)28)17(39-40(18)2)23(29,24(30,31)32)25(33,34)35/h4-5,8-10,20H,3,6-7,36H2,1-2H3
• InChIKey: NDUCFUFANFIZBZ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 135.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.91
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate?

The IUPAC name of ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate (CID 162611587) is ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate.

What is the SMILES notation for ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate?

The canonical SMILES for ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate is CCOC(=O)N(C(=O)c1cc(C(C=Nc2c(OC(F)F)c(C(F)(C(F)(F)F)C(F)(F)F)nn2C)=CN)ccc1Cl)C1(C#N)CC1.

What is the InChIKey of ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate?

The InChIKey is NDUCFUFANFIZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF9N6O4/c1-3-44-21(43)41(22(11-37)6-7-22)19(42)14-8-12(4-5-15(14)26)13(9-36)10-38-18-16(45-20(27)28)17(39-40(18)2)23(29,24(30,31)32)25(33,34)35/h4-5,8-10,20H,3,6-7,36H2,1-2H3.

What are the key properties of ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate?

ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate has a molecular weight of 674.91 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[1-amino-3-[4-(difluoromethoxy)-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1-methylpyrazol-5-yl]iminoprop-1-en-2-yl]-2-chlorobenzoyl]-N-(1-cyanocyclopropyl)carbamate is sourced from PubChem (CID 162611587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).