N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide

C17H22F3N5O2 — CID 88583536

About N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide

N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide (PubChem CID 88583536) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide
• PubChem CID: 88583536
• Molecular Formula: C17H22F3N5O2
• Molecular Weight: 385.39 g/mol
• Exact Mass: 385.17
• IUPAC Name: N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide
• SMILES: CCn1ccnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCC(F)F)C1
• InChI: InChI=1S/C17H22F3N5O2/c1-2-25-6-5-22-16(25)17(26)24-12-3-4-13(18)11(7-12)8-23-15(21)10-27-9-14(19)20/h3-6,11,14H,2,7-10H2,1H3,(H2,21,23)(H,24,26)
• InChIKey: PAOTUMILCVGBPG-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 94.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide (CID 88583536) is N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide is CCn1ccnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCC(F)F)C1.

What is the InChIKey of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide?

The InChIKey is PAOTUMILCVGBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-2-25-6-5-22-16(25)17(26)24-12-3-4-13(18)11(7-12)8-23-15(21)10-27-9-14(19)20/h3-6,11,14H,2,7-10H2,1H3,(H2,21,23)(H,24,26).

What are the key properties of N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide?

N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide has a molecular weight of 385.39 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[1-amino-2-(2,2-difluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-1-ethylimidazole-2-carboxamide is sourced from PubChem (CID 88583536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).