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

C18H23F2N5O2 — CID 87310145

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

5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide (PubChem CID 87310145) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide
• PubChem CID: 87310145
• Molecular Formula: C18H23F2N5O2
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.18
• IUPAC Name: 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide
• SMILES: Cc1cc(N)cnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCCF)C1
• InChI: InChI=1S/C18H23F2N5O2/c1-11-6-13(21)9-24-17(11)18(26)25-14-2-3-15(20)12(7-14)8-23-16(22)10-27-5-4-19/h2-3,6,9,12H,4-5,7-8,10,21H2,1H3,(H2,22,23)(H,25,26)
• InChIKey: ALBCLBCPFJKTTP-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide (CID 87310145) is 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide.

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

The canonical SMILES for 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide is Cc1cc(N)cnc1C(=O)NC1=CC=C(F)C(C/N=C(/N)COCCF)C1.

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

The InChIKey is ALBCLBCPFJKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-11-6-13(21)9-24-17(11)18(26)25-14-2-3-15(20)12(7-14)8-23-16(22)10-27-5-4-19/h2-3,6,9,12H,4-5,7-8,10,21H2,1H3,(H2,22,23)(H,25,26).

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

5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide has a molecular weight of 379.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[5-[[[1-amino-2-(2-fluoroethoxy)ethylidene]amino]methyl]-4-fluorocyclohexa-1,3-dien-1-yl]-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 87310145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).