N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide

C25H27F5N6O3 — CID 118105603

IUPACN-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1nn(C(=O)C(N)C(C)C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H27F5N6O3/c1-12(2)20(31)23(38)36-19-10-15(25(28,29)30)6-7-16(19)21(35-36)33-24(32-13(3)11-39-4)34-22(37)14-5-8-17(26)18(27)9-14/h5-10,12-13,20H,11,31H2,1-4H3,(H2,32,33,34,35,37)/t13-,20?/m0/s1
InChIKeyDTSHALFGUYBASM-SZQRVLIRSA-N
MW554.52 g/mol
LogP4.19
Rot. Bonds7

About N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide

N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide (PubChem CID 118105603) has the molecular formula C25H27F5N6O3 and a molecular weight of 554.52 g/mol. Its IUPAC name is N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide
PubChem CID118105603
Molecular FormulaC25H27F5N6O3
Molecular Weight554.52 g/mol
Exact Mass554.21
IUPAC NameN-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide
SMILESCOC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1nn(C(=O)C(N)C(C)C)c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C25H27F5N6O3/c1-12(2)20(31)23(38)36-19-10-15(25(28,29)30)6-7-16(19)21(35-36)33-24(32-13(3)11-39-4)34-22(37)14-5-8-17(26)18(27)9-14/h5-10,12-13,20H,11,31H2,1-4H3,(H2,32,33,34,35,37)/t13-,20?/m0/s1
InChIKeyDTSHALFGUYBASM-SZQRVLIRSA-N
XLogP4.19
TPSA123.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3,4-difluoro-N-[N-(6-fluoro-1H-indazol-3-yl)-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]benzamide
CID 72943974
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'-tert-butyl-N-[5-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 123338537
3,4-difluoro-N-[N-(6-fluoro-1-methylindazol-3-yl)-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]benzamide
CID 123521278
N-[N'-tert-butyl-N-[6-(trifluoromethyl)-1H-indazol-3-yl]carbamimidoyl]-4-fluorobenzamide
CID 72944195
2-fluoro-N-(2-methoxyethoxy)-5-(trifluoromethyl)benzamide
CID 80712032
2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037220
3,4-difluoro-N-(1-hydroxy-3-methoxypropan-2-yl)benzamide
CID 114078926
3,4-difluoro-N-(2-hydroxypropoxy)benzamide
CID 87738823
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-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 126625816

Frequently Asked Questions

What is the IUPAC name of N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide?
The IUPAC name of N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide (CID 118105603) is N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide is COC[C@H](C)/N=C(\NC(=O)c1ccc(F)c(F)c1)Nc1nn(C(=O)C(N)C(C)C)c2cc(C(F)(F)F)ccc12.
What is the InChIKey of N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide?
The InChIKey is DTSHALFGUYBASM-SZQRVLIRSA-N. The full InChI is InChI=1S/C25H27F5N6O3/c1-12(2)20(31)23(38)36-19-10-15(25(28,29)30)6-7-16(19)21(35-36)33-24(32-13(3)11-39-4)34-22(37)14-5-8-17(26)18(27)9-14/h5-10,12-13,20H,11,31H2,1-4H3,(H2,32,33,34,35,37)/t13-,20?/m0/s1.
What are the key properties of N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide?
N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide has a molecular weight of 554.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[1-(2-amino-3-methylbutanoyl)-6-(trifluoromethyl)indazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-3,4-difluorobenzamide is sourced from PubChem (CID 118105603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).