6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

C20H26BF2N3O4 — CID 163968878

IUPAC6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2CC2(F)F)oc2cc(N(C)N)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C20H26BF2N3O4/c1-18(2)19(3,4)30-21(29-18)12-7-10-14(8-13(12)26(6)24)28-16(11-9-20(11,22)23)15(10)17(27)25-5/h7-8,11H,9,24H2,1-6H3,(H,25,27)
InChIKeySOFRLABRULKVCB-UHFFFAOYSA-N
MW421.25 g/mol
LogP2.52
Rot. Bonds4

About 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide

6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (PubChem CID 163968878) has the molecular formula C20H26BF2N3O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
PubChem CID163968878
Molecular FormulaC20H26BF2N3O4
Molecular Weight421.25 g/mol
Exact Mass421.20
IUPAC Name6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(C2CC2(F)F)oc2cc(N(C)N)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C20H26BF2N3O4/c1-18(2)19(3,4)30-21(29-18)12-7-10-14(8-13(12)26(6)24)28-16(11-9-20(11,22)23)15(10)17(27)25-5/h7-8,11H,9,24H2,1-6H3,(H,25,27)
InChIKeySOFRLABRULKVCB-UHFFFAOYSA-N
XLogP2.52
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide (CID 163968878) is 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(C2CC2(F)F)oc2cc(N(C)N)c(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?
The InChIKey is SOFRLABRULKVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BF2N3O4/c1-18(2)19(3,4)30-21(29-18)12-7-10-14(8-13(12)26(6)24)28-16(11-9-20(11,22)23)15(10)17(27)25-5/h7-8,11H,9,24H2,1-6H3,(H,25,27).
What are the key properties of 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide?
6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide has a molecular weight of 421.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(methyl)amino]-2-(2,2-difluorocyclopropyl)-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163968878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).