3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide

C20H17Cl3FN5O — CID 72944627

IUPAC3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1n[nH]c2cc(Cl)c(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl3FN5O/c21-13-6-5-10(7-14(13)22)19(30)27-20(25-11-3-1-2-4-11)26-18-12-8-16(24)15(23)9-17(12)28-29-18/h5-9,11H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyWCLTVBGRUXCMKO-UHFFFAOYSA-N
MW468.75 g/mol
LogP5.80
Rot. Bonds3

About 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide

3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide (PubChem CID 72944627) has the molecular formula C20H17Cl3FN5O and a molecular weight of 468.75 g/mol. Its IUPAC name is 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
PubChem CID72944627
Molecular FormulaC20H17Cl3FN5O
Molecular Weight468.75 g/mol
Exact Mass467.05
IUPAC Name3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
SMILESO=C(N/C(=N\C1CCCC1)Nc1n[nH]c2cc(Cl)c(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H17Cl3FN5O/c21-13-6-5-10(7-14(13)22)19(30)27-20(25-11-3-1-2-4-11)26-18-12-8-16(24)15(23)9-17(12)28-29-18/h5-9,11H,1-4H2,(H3,25,26,27,28,29,30)
InChIKeyWCLTVBGRUXCMKO-UHFFFAOYSA-N
XLogP5.80
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
4-chloro-N-[N'-cyclopentyl-N-[5-(3,5-difluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 126625740
4-chloro-N-[N'-cyclobutyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 67965742
4-chloro-N-[N'-(4,4-difluorocyclohexyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3-fluorobenzamide
CID 118375791
N-[N-(3-chloro-5-fluorophenyl)-N'-cyclohexylcarbamimidoyl]-3,4-difluorobenzamide
CID 67967099
4-chloro-N-[N-cyclobutyl-C-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methyl]carbonimidoyl]-3-fluorobenzamide
CID 146900828
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 88534785
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-cyclopentyl-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-4-(difluoromethyl)benzamide
CID 67965786
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-[N'-cyclobutyl-N-[5-(3-fluoro-4-methylphenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 126625739
N-[C-[[3-(3-chloro-5-fluorophenyl)-1H-pyrazol-5-yl]methyl]-N-cyclopentylcarbonimidoyl]-3,4-difluorobenzamide
CID 146900822

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide (CID 72944627) is 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide is O=C(N/C(=N\C1CCCC1)Nc1n[nH]c2cc(Cl)c(F)cc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide?
The InChIKey is WCLTVBGRUXCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3FN5O/c21-13-6-5-10(7-14(13)22)19(30)27-20(25-11-3-1-2-4-11)26-18-12-8-16(24)15(23)9-17(12)28-29-18/h5-9,11H,1-4H2,(H3,25,26,27,28,29,30).
What are the key properties of 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide?
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide has a molecular weight of 468.75 g/mol, XLogP of 5.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide is sourced from PubChem (CID 72944627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).