3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

C19H18F3N5O2 — CID 72943974

IUPAC3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H18F3N5O2/c1-10(9-29-2)23-19(25-18(28)11-3-6-14(21)15(22)7-11)24-17-13-5-4-12(20)8-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyZMJBQVGOQOOKMR-JTQLQIEISA-N
MW405.38 g/mol
LogP3.21
Rot. Bonds5

About 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide

3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (PubChem CID 72943974) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
PubChem CID72943974
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C19H18F3N5O2/c1-10(9-29-2)23-19(25-18(28)11-3-6-14(21)15(22)7-11)24-17-13-5-4-12(20)8-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1
InChIKeyZMJBQVGOQOOKMR-JTQLQIEISA-N
XLogP3.21
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(6-chloro-1H-indazol-3-yl)-N'-(2-ethoxyethyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123835166
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-(5-bromo-1H-indazol-3-yl)-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123640479
N-[N'-(2,2-dimethylpropyl)-N-(1H-indazol-3-yl)carbamimidoyl]-3,4-difluorobenzamide
CID 123419908
N-[N'-cyclopentyl-N-(6-fluoro-1H-indazol-3-yl)carbamimidoyl]-4-fluorobenzamide
CID 72944196
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
N-[N'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide
CID 118119285
3-cyano-N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 126625746
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-[N-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816
4-chloro-N-[N'-[(2S)-1-ethoxypropan-2-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamimidoyl]-3-fluorobenzamide
CID 118375817

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide (CID 72943974) is 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is COC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
The InChIKey is ZMJBQVGOQOOKMR-JTQLQIEISA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-10(9-29-2)23-19(25-18(28)11-3-6-14(21)15(22)7-11)24-17-13-5-4-12(20)8-16(13)26-27-17/h3-8,10H,9H2,1-2H3,(H3,23,24,25,26,27,28)/t10-/m0/s1.
What are the key properties of 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide?
3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide has a molecular weight of 405.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 72943974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).