N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

C19H18BrF2N5O — CID 123640479

IUPACN-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H18BrF2N5O/c1-10(2)9-23-19(25-18(28)11-3-5-14(21)15(22)7-11)24-17-13-8-12(20)4-6-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyLOBRBYCZXVRQPD-UHFFFAOYSA-N
MW450.29 g/mol
LogP4.46
Rot. Bonds4

About N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide

N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123640479) has the molecular formula C19H18BrF2N5O and a molecular weight of 450.29 g/mol. Its IUPAC name is N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123640479
Molecular FormulaC19H18BrF2N5O
Molecular Weight450.29 g/mol
Exact Mass449.07
IUPAC NameN-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(Br)cc12
InChIInChI=1S/C19H18BrF2N5O/c1-10(2)9-23-19(25-18(28)11-3-5-14(21)15(22)7-11)24-17-13-8-12(20)4-6-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28)
InChIKeyLOBRBYCZXVRQPD-UHFFFAOYSA-N
XLogP4.46
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 54.46
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'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
CID 123419908
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-amine;N-[N-[5-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-1H-pyrazol-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 161139288
3,4-dichloro-N-[N-(6-chloro-5-fluoro-1H-indazol-3-yl)-N'-cyclopentylcarbamimidoyl]benzamide
CID 72944627
N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 118376335
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
3,4-difluoro-N-[N'-[[2-(trifluoromethyl)phenyl]methyl]-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 57383119
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727
3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
CID 123521278

Frequently Asked Questions

What is the IUPAC name of N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide (CID 123640479) is N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is CC(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccc(Br)cc12.
What is the InChIKey of N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is LOBRBYCZXVRQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2N5O/c1-10(2)9-23-19(25-18(28)11-3-5-14(21)15(22)7-11)24-17-13-8-12(20)4-6-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28).
What are the key properties of N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 450.29 g/mol, XLogP of 4.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123640479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).