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-chloro-N-(1-cyanocyclopropyl)benzamide

C22H16ClF9N6O2 — CID 162611592

About 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-chloro-N-(1-cyanocyclopropyl)benzamide

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-chloro-N-(1-cyanocyclopropyl)benzamide (PubChem CID 162611592) has the molecular formula C22H16ClF9N6O2 and a molecular weight of 602.85 g/mol. Its IUPAC name is 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-chloro-N-(1-cyanocyclopropyl)benzamide.

Molecular Properties

• Compound Name: 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-chloro-N-(1-cyanocyclopropyl)benzamide
• PubChem CID: 162611592
• Molecular Formula: C22H16ClF9N6O2
• Molecular Weight: 602.85 g/mol
• Exact Mass: 602.09
• IUPAC Name: 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-chloro-N-(1-cyanocyclopropyl)benzamide
• SMILES: Cn1nc(C(F)(C(F)(F)F)C(F)(F)F)c(OC(F)F)c1N=CC(=CN)c1ccc(Cl)c(C(=O)NC2(C#N)CC2)c1
• InChI: InChI=1S/C22H16ClF9N6O2/c1-38-16(14(40-18(24)25)15(37-38)20(26,21(27,28)29)22(30,31)32)35-8-11(7-33)10-2-3-13(23)12(6-10)17(39)36-19(9-34)4-5-19/h2-3,6-8,18H,4-5,33H2,1H3,(H,36,39)
• InChIKey: ZIJHNWNYQKCVBO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 118.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-chloro-N-(1-cyanocyclopropyl)benzamide?

The IUPAC name of 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-chloro-N-(1-cyanocyclopropyl)benzamide (CID 162611592) is 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-chloro-N-(1-cyanocyclopropyl)benzamide.

What is the SMILES notation for 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-chloro-N-(1-cyanocyclopropyl)benzamide?

The canonical SMILES for 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-chloro-N-(1-cyanocyclopropyl)benzamide is Cn1nc(C(F)(C(F)(F)F)C(F)(F)F)c(OC(F)F)c1N=CC(=CN)c1ccc(Cl)c(C(=O)NC2(C#N)CC2)c1.

What is the InChIKey of 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-chloro-N-(1-cyanocyclopropyl)benzamide?

The InChIKey is ZIJHNWNYQKCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF9N6O2/c1-38-16(14(40-18(24)25)15(37-38)20(26,21(27,28)29)22(30,31)32)35-8-11(7-33)10-2-3-13(23)12(6-10)17(39)36-19(9-34)4-5-19/h2-3,6-8,18H,4-5,33H2,1H3,(H,36,39).

What are the key properties of 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-chloro-N-(1-cyanocyclopropyl)benzamide?

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-chloro-N-(1-cyanocyclopropyl)benzamide has a molecular weight of 602.85 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-chloro-N-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 162611592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).