3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide

C19H19ClFN5O2 — CID 72943621

IUPAC3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide
SMILESCCOCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H19ClFN5O2/c1-2-28-9-8-22-19(24-18(27)12-4-3-5-13(20)10-12)23-17-15-7-6-14(21)11-16(15)25-26-17/h3-7,10-11H,2,8-9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyXWXZHIIHWHJCOG-UHFFFAOYSA-N
MW403.85 g/mol
LogP3.59
Rot. Bonds6

About 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide

3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide (PubChem CID 72943621) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide
PubChem CID72943621
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide
SMILESCCOCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H19ClFN5O2/c1-2-28-9-8-22-19(24-18(27)12-4-3-5-13(20)10-12)23-17-15-7-6-14(21)11-16(15)25-26-17/h3-7,10-11H,2,8-9H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyXWXZHIIHWHJCOG-UHFFFAOYSA-N
XLogP3.59
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide (CID 72943621) is 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide is CCOCC/N=C(\NC(=O)c1cccc(Cl)c1)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide?
The InChIKey is XWXZHIIHWHJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-2-28-9-8-22-19(24-18(27)12-4-3-5-13(20)10-12)23-17-15-7-6-14(21)11-16(15)25-26-17/h3-7,10-11H,2,8-9H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide?
3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide has a molecular weight of 403.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N'-(2-ethoxyethyl)-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]benzamide is sourced from PubChem (CID 72943621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).