5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

C37H41BF2N2O6S — CID 67376824

IUPAC5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B4OCC[C@H]5C[C@@H]([C@@H](C)O4)C5(C)C)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C37H41BF2N2O6S/c1-21-29-17-25(37(29,2)3)14-15-46-38(48-21)30-13-6-22(16-31(30)40)20-42(49(5,44)45)32-19-33-28(18-27(32)23-7-8-23)34(36(43)41-4)35(47-33)24-9-11-26(39)12-10-24/h6,9-13,16,18-19,21,23,25,29H,7-8,14-15,17,20H2,1-5H3,(H,41,43)/t21-,25+,29+/m1/s1
InChIKeyPPDNLPWBTFUEQF-ZSRKHSDWSA-N
MW690.62 g/mol
LogP6.76
Rot. Bonds8

About 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide

5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67376824) has the molecular formula C37H41BF2N2O6S and a molecular weight of 690.62 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID67376824
Molecular FormulaC37H41BF2N2O6S
Molecular Weight690.62 g/mol
Exact Mass690.27
IUPAC Name5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B4OCC[C@H]5C[C@@H]([C@@H](C)O4)C5(C)C)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12
InChIInChI=1S/C37H41BF2N2O6S/c1-21-29-17-25(37(29,2)3)14-15-46-38(48-21)30-13-6-22(16-31(30)40)20-42(49(5,44)45)32-19-33-28(18-27(32)23-7-8-23)34(36(43)41-4)35(47-33)24-9-11-26(39)12-10-24/h6,9-13,16,18-19,21,23,25,29H,7-8,14-15,17,20H2,1-5H3,(H,41,43)/t21-,25+,29+/m1/s1
InChIKeyPPDNLPWBTFUEQF-ZSRKHSDWSA-N
XLogP6.76
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.62
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-(4-chlorophenyl)-5-cyclopropyl-N-methyl-6-[methylsulfonyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)phenyl]methyl]amino]-1-benzofuran-3-carboxamide
CID 67352752
[4-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]methyl]-2-methoxyphenyl]boronic acid
CID 53372828
5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]-1-benzofuran-3-carboxamide
CID 44514422
6-[(4-amino-3-fluorophenyl)methyl-sulfinoamino]-5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran
CID 86696013
[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethylamino]-2-oxoethyl]carbamic acid
CID 122573346
5-[1-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 154122251
5-cyclopropyl-2-(4-fluorophenyl)-6-[[(Z)-2-(methoxymethyl)but-2-enyl]-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67717185
2-[2-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 122573446
S-[2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl] ethanethioate;2-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethoxy]ethyl methanesulfonate
CID 157339724
5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258612
5-cyclopropyl-2-[4-(4-fluorophenoxy)phenyl]-6-[2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide
CID 67352773
5-[[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-sulfinatoamino]methyl]-1-hydroxy-3H-2,1-benzoxaborole
CID 71258611

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide (CID 67376824) is 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(Cc3ccc(B4OCC[C@H]5C[C@@H]([C@@H](C)O4)C5(C)C)c(F)c3)S(C)(=O)=O)c(C3CC3)cc12.
What is the InChIKey of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is PPDNLPWBTFUEQF-ZSRKHSDWSA-N. The full InChI is InChI=1S/C37H41BF2N2O6S/c1-21-29-17-25(37(29,2)3)14-15-46-38(48-21)30-13-6-22(16-31(30)40)20-42(49(5,44)45)32-19-33-28(18-27(32)23-7-8-23)34(36(43)41-4)35(47-33)24-9-11-26(39)12-10-24/h6,9-13,16,18-19,21,23,25,29H,7-8,14-15,17,20H2,1-5H3,(H,41,43)/t21-,25+,29+/m1/s1.
What are the key properties of 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide?
5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 690.62 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-fluorophenyl)-6-[[3-fluoro-4-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-borabicyclo[6.1.1]decan-4-yl]phenyl]methyl-methylsulfonylamino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67376824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).