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

C35H38F2N8O4 — CID 177162934

IUPACN-[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
SMILESCCN(C(=O)c1cc(C)[nH]n1)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C35H38F2N8O4/c1-3-43(33(47)27-14-18(2)40-41-27)28-8-6-21(28)22-7-9-29-31(22)34(48)45-35(39-32(42-45)20-10-12-49-13-11-20)44(29)17-30(46)38-26-16-24(36)23(15-25(26)37)19-4-5-19/h10,14-16,19,21-22,28H,3-9,11-13,17H2,1-2H3,(H,38,46)(H,40,41)
InChIKeyXWMXDEPQFMOQBO-UHFFFAOYSA-N
MW672.74 g/mol
LogP4.49
Rot. Bonds9

About 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

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 (PubChem CID 177162934) has the molecular formula C35H38F2N8O4 and a molecular weight of 672.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177162934
Molecular FormulaC35H38F2N8O4
Molecular Weight672.74 g/mol
Exact Mass672.30
IUPAC NameN-[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
SMILESCCN(C(=O)c1cc(C)[nH]n1)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1cc(F)c(C2CC2)cc1F
InChIInChI=1S/C35H38F2N8O4/c1-3-43(33(47)27-14-18(2)40-41-27)28-8-6-21(28)22-7-9-29-31(22)34(48)45-35(39-32(42-45)20-10-12-49-13-11-20)44(29)17-30(46)38-26-16-24(36)23(15-25(26)37)19-4-5-19/h10,14-16,19,21-22,28H,3-9,11-13,17H2,1-2H3,(H,38,46)(H,40,41)
InChIKeyXWMXDEPQFMOQBO-UHFFFAOYSA-N
XLogP4.49
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
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
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549
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-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
N-(2,4-dichlorophenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140438
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[5-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140727
tert-butyl 4-[4-[2-[2-chloro-5-fluoro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140725
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-chloro-5-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 171622996
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)c1cc(C)[nH]n1)C1CCC1C1CCc2c1c(=O)n1nc(C3=CCOCC3)nc1n2CC(=O)Nc1cc(F)c(C2CC2)cc1F.
What is the InChIKey of 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?
The InChIKey is XWMXDEPQFMOQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N8O4/c1-3-43(33(47)27-14-18(2)40-41-27)28-8-6-21(28)22-7-9-29-31(22)34(48)45-35(39-32(42-45)20-10-12-49-13-11-20)44(29)17-30(46)38-26-16-24(36)23(15-25(26)37)19-4-5-19/h10,14-16,19,21-22,28H,3-9,11-13,17H2,1-2H3,(H,38,46)(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 672.74 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177162934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).