2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide

C24H27FN4O5 — CID 162530932

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCN(C)C4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-8-13(23(32)26-14-6-7-28(2)10-14)4-5-16(17)27-22(29)15-9-18(33-3)20(30)21(31)19(15)25/h4-5,8-9,14,30-31H,6-7,10-12H2,1-3H3,(H,26,32)
InChIKeyHDAQNDJFKLQCRU-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide (PubChem CID 162530932) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
PubChem CID162530932
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCN(C)C4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-8-13(23(32)26-14-6-7-28(2)10-14)4-5-16(17)27-22(29)15-9-18(33-3)20(30)21(31)19(15)25/h4-5,8-9,14,30-31H,6-7,10-12H2,1-3H3,(H,26,32)
InChIKeyHDAQNDJFKLQCRU-UHFFFAOYSA-N
XLogP2.44
TPSA109.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(4,4-difluorocyclohexyl)-2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)benzimidazole-5-carboxamide
CID 162530836
3-fluoro-6-methoxy-4-[1-(3-methyloxetan-3-yl)-6-(1-methylpyrazol-4-yl)benzimidazol-2-yl]benzene-1,2-diol
CID 162531160
3-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]-1,3-oxazolidin-2-one
CID 168854482
1-[2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-1-(3-methyloxetan-3-yl)benzimidazol-5-yl]imidazolidin-2-one
CID 162531094
2-[2-fluoro-5-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-(3-methyloxetan-3-yl)benzimidazole-5-carbohydrazide
CID 162531163
3,4-dimethoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 110737599
2-fluoro-5-methoxy-7-[1-(3-methyloxetan-3-yl)benzimidazol-2-yl]-1,3-benzodioxol-4-ol
CID 162530922
4-amino-3-methoxy-N-[(3S)-1-methylpiperidin-3-yl]benzamide
CID 89186292
4-amino-3-hydroxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 107074871
4-hydroxy-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 110463703
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
[2-amino-5-[(1-methylpiperidin-3-yl)carbamoyl]phenyl] carbamate
CID 150279764

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide (CID 162530932) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CCN(C)C4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide?
The InChIKey is HDAQNDJFKLQCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-8-13(23(32)26-14-6-7-28(2)10-14)4-5-16(17)27-22(29)15-9-18(33-3)20(30)21(31)19(15)25/h4-5,8-9,14,30-31H,6-7,10-12H2,1-3H3,(H,26,32).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-(1-methylpyrrolidin-3-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 162530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).