2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane

C27H33BrF2N6O2 — CID 177162299

IUPAC2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane
SMILESCC.CCNC1CCC1C1CCc2c1c(=O)n1nc(Br)nc1n2CC(=O)Nc1c(F)cc(C2CC2)cc1F
InChIInChI=1S/C25H27BrF2N6O2.C2H6/c1-2-29-18-7-5-14(18)15-6-8-19-21(15)23(36)34-25(31-24(26)32-34)33(19)11-20(35)30-22-16(27)9-13(10-17(22)28)12-3-4-12;1-2/h9-10,12,14-15,18,29H,2-8,11H2,1H3,(H,30,35);1-2H3
InChIKeyAGQMQOIUQQWAHC-UHFFFAOYSA-N
MW591.50 g/mol
LogP4.89
Rot. Bonds7

About 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane

2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane (PubChem CID 177162299) has the molecular formula C27H33BrF2N6O2 and a molecular weight of 591.50 g/mol. Its IUPAC name is 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane.

Molecular Properties

Compound Name2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane
PubChem CID177162299
Molecular FormulaC27H33BrF2N6O2
Molecular Weight591.50 g/mol
Exact Mass590.18
IUPAC Name2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane
SMILESCC.CCNC1CCC1C1CCc2c1c(=O)n1nc(Br)nc1n2CC(=O)Nc1c(F)cc(C2CC2)cc1F
InChIInChI=1S/C25H27BrF2N6O2.C2H6/c1-2-29-18-7-5-14(18)15-6-8-19-21(15)23(36)34-25(31-24(26)32-34)33(19)11-20(35)30-22-16(27)9-13(10-17(22)28)12-3-4-12;1-2/h9-10,12,14-15,18,29H,2-8,11H2,1H3,(H,30,35);1-2H3
InChIKeyAGQMQOIUQQWAHC-UHFFFAOYSA-N
XLogP4.89
TPSA93.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.50
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[8-[2-(4-cyclopropyl-2-fluoroanilino)-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide
CID 177163064
tert-butyl 2-bromo-4-[2-[2,6-dimethyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-methyl-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-1'-carboxylate
CID 177162744
N-[2-[8-[2-(4-cyclopropyl-2,5-difluoroanilino)-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-methyl-1H-pyrazole-3-carboxamide
CID 177162934
N-[2-[8-[2-(4-cyclopropyl-2,3-difluoroanilino)-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide
CID 177161810
N-[2-[11-(3,6-dihydro-2H-pyran-4-yl)-8-[2-[2-fluoro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]cyclobutyl]-N-ethyl-5-hydroxy-6-methylpyrimidine-4-carboxamide
CID 177162916
tert-butyl 5-bromo-8-[2-(2-chloro-4-cyclopropylanilino)-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176830097
2-[(1S,5R,6S,10'S,12'R)-5'-bromo-2-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-8'-yl]-N-(4-cyclopropyl-2-fluorophenyl)acetamide
CID 176829731
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
CID 177162960
tert-butyl (1S,5R,6S,10'S,12'R)-5'-bromo-8'-[2-(4-cyclopropylanilino)-2-oxoethyl]-2'-oxospiro[2-azabicyclo[4.2.0]octane-5,13'-3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene]-2-carboxylate
CID 176829952
2-(11-bromo-2-oxospiro[5-thia-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl)-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177161899
N-[1-[11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-4-yl]propan-2-yl]-N-ethyl-3-hydroxypyridine-2-carboxamide;N-(3,4-dimethylspiro[4.4]non-3-en-8-yl)-3-methoxypyridine-2-carboxamide
CID 177162340
tert-butyl (10S,12R)-5-bromo-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-2-oxospiro[3,4,6,8-tetrazatetracyclo[7.4.0.03,7.010,12]trideca-1(9),4,6-triene-13,4'-piperidine]-1'-carboxylate
CID 176829595

Frequently Asked Questions

What is the IUPAC name of 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane?
The IUPAC name of 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane (CID 177162299) is 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane.
What is the SMILES notation for 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane?
The canonical SMILES for 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane is CC.CCNC1CCC1C1CCc2c1c(=O)n1nc(Br)nc1n2CC(=O)Nc1c(F)cc(C2CC2)cc1F.
What is the InChIKey of 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane?
The InChIKey is AGQMQOIUQQWAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrF2N6O2.C2H6/c1-2-29-18-7-5-14(18)15-6-8-19-21(15)23(36)34-25(31-24(26)32-34)33(19)11-20(35)30-22-16(27)9-13(10-17(22)28)12-3-4-12;1-2/h9-10,12,14-15,18,29H,2-8,11H2,1H3,(H,30,35);1-2H3.
What are the key properties of 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane?
2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane has a molecular weight of 591.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-bromo-4-[2-(ethylamino)cyclobutyl]-2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]-N-(4-cyclopropyl-2,6-difluorophenyl)acetamide;ethane is sourced from PubChem (CID 177162299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).