N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide

C34H38N8O2 — CID 155690859

IUPACN-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESC/N=C(C(/C)=C\N)\c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccnc(C(C)C)n4)cc32)cc1
InChIInChI=1S/C34H38N8O2/c1-20(2)32-37-16-14-28(40-32)24-7-6-22-10-13-26(27(22)18-24)31(41-33(43)29-15-17-38-42(29)5)34(44)39-25-11-8-23(9-12-25)30(36-4)21(3)19-35/h6-9,11-12,14-20,26,31H,10,13,35H2,1-5H3,(H,39,44)(H,41,43)/b21-19-,36-30-/t26-,31?/m1/s1
InChIKeyPJAHULVUZMNUJC-PZWRDECYSA-N
MW590.73 g/mol
LogP4.75
Rot. Bonds9

About N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide

N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 155690859) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID155690859
Molecular FormulaC34H38N8O2
Molecular Weight590.73 g/mol
Exact Mass590.31
IUPAC NameN-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESC/N=C(C(/C)=C\N)\c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccnc(C(C)C)n4)cc32)cc1
InChIInChI=1S/C34H38N8O2/c1-20(2)32-37-16-14-28(40-32)24-7-6-22-10-13-26(27(22)18-24)31(41-33(43)29-15-17-38-42(29)5)34(44)39-25-11-8-23(9-12-25)30(36-4)21(3)19-35/h6-9,11-12,14-20,26,31H,10,13,35H2,1-5H3,(H,39,44)(H,41,43)/b21-19-,36-30-/t26-,31?/m1/s1
InChIKeyPJAHULVUZMNUJC-PZWRDECYSA-N
XLogP4.75
TPSA140.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.73
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(1S)-2-[4-(3-methylimidazol-4-yl)anilino]-2-oxo-1-[6-(6-oxo-1-propan-2-yl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]ethyl]pyrazole-3-carboxamide
CID 155101784
N-[(1S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxo-1-[(1R)-6-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 155690944
N-[(1S)-1-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 155690845
N-[2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-2-methylpyrazole-3-carboxamide
CID 163275835
N-[2-[4-(2,4-dimethyl-3-pyridinyl)anilino]-1-[(1R)-4-fluorocyclohex-3-en-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 175462759
N-[(1S)-1-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148794
N-[(1S)-1-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[4-[3,5-dimethyl-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 167148783
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]-2-methylpyrazole-3-carboxamide
CID 175146943
N-[1-(4,4-difluorocyclohexyl)-2-[4-(2,5-dimethyl-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425307
N-[(2S)-3-cyclobutyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-1-oxobutan-2-yl]-2-methylpyrazole-3-carboxamide
CID 156779265
N-[(1S)-2-[4-(3,6-dihydro-2H-pyran-4-yl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 162362434
N-[2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-1-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164806391

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide (CID 155690859) is N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide is C/N=C(C(/C)=C\N)\c1ccc(NC(=O)C(NC(=O)c2ccnn2C)[C@@H]2CCc3ccc(-c4ccnc(C(C)C)n4)cc32)cc1.
What is the InChIKey of N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is PJAHULVUZMNUJC-PZWRDECYSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-20(2)32-37-16-14-28(40-32)24-7-6-22-10-13-26(27(22)18-24)31(41-33(43)29-15-17-38-42(29)5)34(44)39-25-11-8-23(9-12-25)30(36-4)21(3)19-35/h6-9,11-12,14-20,26,31H,10,13,35H2,1-5H3,(H,39,44)(H,41,43)/b21-19-,36-30-/t26-,31?/m1/s1.
What are the key properties of N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide?
N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 590.73 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[C-[(Z)-1-aminoprop-1-en-2-yl]-N-methylcarbonimidoyl]anilino]-2-oxo-1-[(1R)-6-(2-propan-2-ylpyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155690859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).