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

C20H21F2N5O — CID 123419908

IUPACN-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccccc12
InChIInChI=1S/C20H21F2N5O/c1-20(2,3)11-23-19(24-17-13-6-4-5-7-16(13)26-27-17)25-18(28)12-8-9-14(21)15(22)10-12/h4-10H,11H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyYCKOHUUYCKBXPL-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.09
Rot. Bonds3

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

N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 123419908) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
PubChem CID123419908
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC NameN-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
SMILESCC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccccc12
InChIInChI=1S/C20H21F2N5O/c1-20(2,3)11-23-19(24-17-13-6-4-5-7-16(13)26-27-17)25-18(28)12-8-9-14(21)15(22)10-12/h4-10H,11H2,1-3H3,(H3,23,24,25,26,27,28)
InChIKeyYCKOHUUYCKBXPL-UHFFFAOYSA-N
XLogP4.09
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.09
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'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
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
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
CID 123521278
4-chloro-N-(1H-indazol-3-yl)benzamide
CID 12913046
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
4-(difluoromethyl)-N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]benzamide
CID 67965725
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
N-[N'-tert-butyl-N-[5-(difluoromethyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 67965727

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide (CID 123419908) is N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide is CC(C)(C)C/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2ccccc12.
What is the InChIKey of N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is YCKOHUUYCKBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-20(2,3)11-23-19(24-17-13-6-4-5-7-16(13)26-27-17)25-18(28)12-8-9-14(21)15(22)10-12/h4-10H,11H2,1-3H3,(H3,23,24,25,26,27,28).
What are the key properties of N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide?
N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 385.42 g/mol, XLogP of 4.09, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 123419908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).