N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen

C20H23F2N5O2 — CID 155698798

IUPACN-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen
SMILES[H]/N=C(/c1cc(NC(=O)c2c(F)cc3c(cnn3C)c2F)ccc1N)C1CCOC1.[H][H].[H][H]
InChIInChI=1S/C20H19F2N5O2.2H2/c1-27-16-7-14(21)17(18(22)13(16)8-25-27)20(28)26-11-2-3-15(23)12(6-11)19(24)10-4-5-29-9-10;;/h2-3,6-8,10,24H,4-5,9,23H2,1H3,(H,26,28);2*1H/b24-19+;;
InChIKeyBNVJODWXFYLFJS-YCQUHOTGSA-N
MW403.43 g/mol
LogP3.58
Rot. Bonds4

About N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen

N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen (PubChem CID 155698798) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen
PubChem CID155698798
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC NameN-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen
SMILES[H]/N=C(/c1cc(NC(=O)c2c(F)cc3c(cnn3C)c2F)ccc1N)C1CCOC1.[H][H].[H][H]
InChIInChI=1S/C20H19F2N5O2.2H2/c1-27-16-7-14(21)17(18(22)13(16)8-25-27)20(28)26-11-2-3-15(23)12(6-11)19(24)10-4-5-29-9-10;;/h2-3,6-8,10,24H,4-5,9,23H2,1H3,(H,26,28);2*1H/b24-19+;;
InChIKeyBNVJODWXFYLFJS-YCQUHOTGSA-N
XLogP3.58
TPSA106.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,6-difluoro-1-methyl-N-[3-(1,2-oxazol-5-yl)-1H-isoindol-5-yl]indazole-5-carboxamide
CID 164975000
4,6-difluoro-N-[3-(2-fluorophenyl)-1H-isoindol-5-yl]-1-methylindazole-5-carboxamide
CID 164950841
N-[4-amino-3-(oxetane-3-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155482246
4,6-difluoro-1-methyl-N-[3-(3-methyl-1,2-oxazol-4-yl)-1H-isoindol-5-yl]indazole-5-carboxamide
CID 165109745
4,6-difluoro-N-[3-(2-hydroxyphenyl)-1H-isoindol-5-yl]-1-methylindazole-5-carboxamide
CID 164949063
N-[3-(1,3-dimethylpyrazol-4-yl)-1H-isoindol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
CID 165084481
4,6-difluoro-1-methyl-N-(3-pyridin-3-yl-1H-isoindol-5-yl)indazole-5-carboxamide
CID 165029629
N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155135059
4,6-difluoro-1-methyl-N-(3-pyridin-2-yl-1H-indazol-5-yl)indazole-5-carboxamide
CID 155128869
N-[3-[4-(dimethylamino)phenyl]-1H-indazol-5-yl]-4,6-difluoro-1-methylindazole-5-carboxamide
CID 155134830
N-[4-amino-3-fluoro-5-(naphthalene-2-carboximidoyl)phenyl]oxolane-3-carboxamide
CID 142178955
2-fluoro-5-(oxolane-3-carbonylamino)benzoic acid
CID 61270294

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen (CID 155698798) is N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen is [H]/N=C(/c1cc(NC(=O)c2c(F)cc3c(cnn3C)c2F)ccc1N)C1CCOC1.[H][H].[H][H].
What is the InChIKey of N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen?
The InChIKey is BNVJODWXFYLFJS-YCQUHOTGSA-N. The full InChI is InChI=1S/C20H19F2N5O2.2H2/c1-27-16-7-14(21)17(18(22)13(16)8-25-27)20(28)26-11-2-3-15(23)12(6-11)19(24)10-4-5-29-9-10;;/h2-3,6-8,10,24H,4-5,9,23H2,1H3,(H,26,28);2*1H/b24-19+;;.
What are the key properties of N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen?
N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen has a molecular weight of 403.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 155698798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).