N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide

C19H18ClF2N5O2 — CID 123835166

IUPACN-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H18ClF2N5O2/c1-2-29-8-7-23-19(25-18(28)11-3-6-14(21)15(22)9-11)24-17-13-5-4-12(20)10-16(13)26-27-17/h3-6,9-10H,2,7-8H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyPYGQIUMWSMNUQN-UHFFFAOYSA-N
MW421.84 g/mol
LogP3.73
Rot. Bonds6

About N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123835166) has the molecular formula C19H18ClF2N5O2 and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123835166
Molecular FormulaC19H18ClF2N5O2
Molecular Weight421.84 g/mol
Exact Mass421.11
IUPAC NameN-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(Cl)ccc12
InChIInChI=1S/C19H18ClF2N5O2/c1-2-29-8-7-23-19(25-18(28)11-3-6-14(21)15(22)9-11)24-17-13-5-4-12(20)10-16(13)26-27-17/h3-6,9-10H,2,7-8H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyPYGQIUMWSMNUQN-UHFFFAOYSA-N
XLogP3.73
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 53.73
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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Related Compounds

3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
CID 123419908
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538
N-[N-(2,3-dihydro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123435976
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[N'-(3-ethoxypropyl)-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 123888700
N-[N'-(3-ethoxypropyl)-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118375506
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111894358

Frequently Asked Questions

What is the IUPAC name of N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide (CID 123835166) is N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide is CCOCC/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(Cl)ccc12.
What is the InChIKey of N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is PYGQIUMWSMNUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O2/c1-2-29-8-7-23-19(25-18(28)11-3-6-14(21)15(22)9-11)24-17-13-5-4-12(20)10-16(13)26-27-17/h3-6,9-10H,2,7-8H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 421.84 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123835166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).