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

C36H39FN8O5 — CID 177163064

IUPACN-[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
SMILESCCN(C(=O)c1ncnc(C)c1O)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1ccc(C2CC2)cc1F
InChIInChI=1S/C36H39FN8O5/c1-3-43(35(49)31-32(47)19(2)38-18-39-31)27-10-7-23(27)24-8-11-28-30(24)34(48)45-36(41-33(42-45)21-12-14-50-15-13-21)44(28)17-29(46)40-26-9-6-22(16-25(26)37)20-4-5-20/h6,9,12,16,18,20,23-24,27,47H,3-5,7-8,10-11,13-15,17H2,1-2H3,(H,40,46)
InChIKeyRXUOPXHFPBFZRB-UHFFFAOYSA-N
MW682.76 g/mol
LogP4.12
Rot. Bonds9

About 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

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 (PubChem CID 177163064) has the molecular formula C36H39FN8O5 and a molecular weight of 682.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177163064
Molecular FormulaC36H39FN8O5
Molecular Weight682.76 g/mol
Exact Mass682.30
IUPAC NameN-[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
SMILESCCN(C(=O)c1ncnc(C)c1O)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1ccc(C2CC2)cc1F
InChIInChI=1S/C36H39FN8O5/c1-3-43(35(49)31-32(47)19(2)38-18-39-31)27-10-7-23(27)24-8-11-28-30(24)34(48)45-36(41-33(42-45)21-12-14-50-15-13-21)44(28)17-29(46)40-26-9-6-22(16-25(26)37)20-4-5-20/h6,9,12,16,18,20,23-24,27,47H,3-5,7-8,10-11,13-15,17H2,1-2H3,(H,40,46)
InChIKeyRXUOPXHFPBFZRB-UHFFFAOYSA-N
XLogP4.12
TPSA156.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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-[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
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
CID 177162815
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162165
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-6-[3-fluoro-1-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperidin-4-yl]-5-(1-hydroxyethyl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177161791
N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1R,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 171734547
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5,6-dimethyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161699
N-(4-cyclopropylphenyl)-2-[11-(3,6-dihydro-2H-pyran-4-yl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162771
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(1'S,6S,6'S)-11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162945
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)c1ncnc(C)c1O)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1ccc(C2CC2)cc1F.
What is the InChIKey of 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?
The InChIKey is RXUOPXHFPBFZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O5/c1-3-43(35(49)31-32(47)19(2)38-18-39-31)27-10-7-23(27)24-8-11-28-30(24)34(48)45-36(41-33(42-45)21-12-14-50-15-13-21)44(28)17-29(46)40-26-9-6-22(16-25(26)37)20-4-5-20/h6,9,12,16,18,20,23-24,27,47H,3-5,7-8,10-11,13-15,17H2,1-2H3,(H,40,46).
What are the key properties of 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?
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 has a molecular weight of 682.76 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177163064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).