2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide

C20H20F2N4O3 — CID 171079499

IUPAC2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2CO)ccc1F
InChIInChI=1S/C20H20F2N4O3/c21-14-5-4-11(7-12(14)20(23)24)29-19-13(9-27)18-16(8-15(19)22)26(10-25-18)17-3-1-2-6-28-17/h4-5,7-8,10,17,27H,1-3,6,9H2,(H3,23,24)
InChIKeyDNNMCSITFMSPBW-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.58
Rot. Bonds5

About 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide

2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide (PubChem CID 171079499) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide
PubChem CID171079499
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2CO)ccc1F
InChIInChI=1S/C20H20F2N4O3/c21-14-5-4-11(7-12(14)20(23)24)29-19-13(9-27)18-16(8-15(19)22)26(10-25-18)17-3-1-2-6-28-17/h4-5,7-8,10,17,27H,1-3,6,9H2,(H3,23,24)
InChIKeyDNNMCSITFMSPBW-UHFFFAOYSA-N
XLogP3.58
TPSA106.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide?
The IUPAC name of 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide (CID 171079499) is 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide.
What is the SMILES notation for 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide?
The canonical SMILES for 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide is [H]/N=C(\N)c1cc(Oc2c(F)cc3c(ncn3C3CCCCO3)c2CO)ccc1F.
What is the InChIKey of 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide?
The InChIKey is DNNMCSITFMSPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c21-14-5-4-11(7-12(14)20(23)24)29-19-13(9-27)18-16(8-15(19)22)26(10-25-18)17-3-1-2-6-28-17/h4-5,7-8,10,17,27H,1-3,6,9H2,(H3,23,24).
What are the key properties of 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide?
2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide has a molecular weight of 402.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-fluoro-4-(hydroxymethyl)-1-(oxan-2-yl)benzimidazol-5-yl]oxybenzenecarboximidamide is sourced from PubChem (CID 171079499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).