3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide

C20H20F3N5O2 — CID 123521278

IUPAC3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
SMILESCn1nc(N/C(=N/CC(C)(C)O)NC(=O)c2ccc(F)c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C20H20F3N5O2/c1-20(2,30)10-24-19(26-18(29)11-4-7-14(22)15(23)8-11)25-17-13-6-5-12(21)9-16(13)28(3)27-17/h4-9,30H,10H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyFBNGFQSHHRIWQV-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.96
Rot. Bonds4

About 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide

3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide (PubChem CID 123521278) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
PubChem CID123521278
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
SMILESCn1nc(N/C(=N/CC(C)(C)O)NC(=O)c2ccc(F)c(F)c2)c2ccc(F)cc21
InChIInChI=1S/C20H20F3N5O2/c1-20(2,30)10-24-19(26-18(29)11-4-7-14(22)15(23)8-11)25-17-13-6-5-12(21)9-16(13)28(3)27-17/h4-9,30H,10H2,1-3H3,(H2,24,25,26,27,29)
InChIKeyFBNGFQSHHRIWQV-UHFFFAOYSA-N
XLogP2.96
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118105603
N-[N-(2,4-dimethylphenyl)-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]-3,4-difluorobenzamide
CID 46293558
N-[N'-(2,2-dimethylpropyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375761
3,4-difluoro-N-[N-(3-methylsulfanylphenyl)-N'-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamimidoyl]benzamide
CID 46294695
N-[N'-tert-butyl-N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 162279571
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
N-[N-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
N-[N-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[N'-[(2,4-difluorophenyl)methyl]-N-(4-hydroxycyclohexyl)carbamimidoyl]-3,4-difluorobenzamide
CID 57382816

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide (CID 123521278) is 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide is Cn1nc(N/C(=N/CC(C)(C)O)NC(=O)c2ccc(F)c(F)c2)c2ccc(F)cc21.
What is the InChIKey of 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide?
The InChIKey is FBNGFQSHHRIWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-20(2,30)10-24-19(26-18(29)11-4-7-14(22)15(23)8-11)25-17-13-6-5-12(21)9-16(13)28(3)27-17/h4-9,30H,10H2,1-3H3,(H2,24,25,26,27,29).
What are the key properties of 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide?
3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide has a molecular weight of 419.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 123521278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).