N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide

C21H14F4N6O2 — CID 170284590

IUPACN-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ccc(N2CC3C(C2)C3(F)F)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12
InChIInChI=1S/C21H14F4N6O2/c22-15-4-10-12(8-33-18(10)5-11(15)19-27-29-30-28-19)20(32)26-9-1-2-17(16(23)3-9)31-6-13-14(7-31)21(13,24)25/h1-5,8,13-14H,6-7H2,(H,26,32)(H,27,28,29,30)
InChIKeyTXXCGNRQOKOPSO-UHFFFAOYSA-N
MW458.38 g/mol
LogP3.84
Rot. Bonds4

About N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide

N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide (PubChem CID 170284590) has the molecular formula C21H14F4N6O2 and a molecular weight of 458.38 g/mol. Its IUPAC name is N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
PubChem CID170284590
Molecular FormulaC21H14F4N6O2
Molecular Weight458.38 g/mol
Exact Mass458.11
IUPAC NameN-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
SMILESO=C(Nc1ccc(N2CC3C(C2)C3(F)F)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12
InChIInChI=1S/C21H14F4N6O2/c22-15-4-10-12(8-33-18(10)5-11(15)19-27-29-30-28-19)20(32)26-9-1-2-17(16(23)3-9)31-6-13-14(7-31)21(13,24)25/h1-5,8,13-14H,6-7H2,(H,26,32)(H,27,28,29,30)
InChIKeyTXXCGNRQOKOPSO-UHFFFAOYSA-N
XLogP3.84
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,3-difluorocyclobutyl)oxy-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
CID 170284549
N-(4-cyclobutyloxy-3-fluorophenyl)-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide
CID 169234908
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-ethylthiadiazole-5-carboxamide
CID 102556139
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
CID 95383368
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262
2-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186261
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55799936
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034
ethane;N-(3-fluoro-4-morpholin-4-ylphenyl)acetamide
CID 145422161
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 55799891
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide (CID 170284590) is N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide is O=C(Nc1ccc(N2CC3C(C2)C3(F)F)c(F)c1)c1coc2cc(-c3nn[nH]n3)c(F)cc12.
What is the InChIKey of N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
The InChIKey is TXXCGNRQOKOPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O2/c22-15-4-10-12(8-33-18(10)5-11(15)19-27-29-30-28-19)20(32)26-9-1-2-17(16(23)3-9)31-6-13-14(7-31)21(13,24)25/h1-5,8,13-14H,6-7H2,(H,26,32)(H,27,28,29,30).
What are the key properties of N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide?
N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide has a molecular weight of 458.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-5-fluoro-6-(2H-tetrazol-5-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 170284590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).