6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide

C39H39F3N8O4 — CID 167314369

IUPAC6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NC2CN(C(=O)C3CCOCC3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C39H39F3N8O4/c1-3-23-14-30-33(4-8-44-34(30)31(15-23)36(51)45-26-19-49(20-26)37(52)25-6-12-54-13-7-25)50-10-5-27-28(32-21-47(2)46-35(32)39(40,41)42)16-24(17-29(27)38(50)53)18-48-11-9-43-22-48/h4,8-9,11,14-17,21-22,25-26H,3,5-7,10,12-13,18-20H2,1-2H3,(H,45,51)
InChIKeyNGTUABGJSKENGW-UHFFFAOYSA-N
MW740.79 g/mol
LogP5.03
Rot. Bonds8

About 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide

6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide (PubChem CID 167314369) has the molecular formula C39H39F3N8O4 and a molecular weight of 740.79 g/mol. Its IUPAC name is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide.

Molecular Properties

Compound Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
PubChem CID167314369
Molecular FormulaC39H39F3N8O4
Molecular Weight740.79 g/mol
Exact Mass740.30
IUPAC Name6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NC2CN(C(=O)C3CCOCC3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C39H39F3N8O4/c1-3-23-14-30-33(4-8-44-34(30)31(15-23)36(51)45-26-19-49(20-26)37(52)25-6-12-54-13-7-25)50-10-5-27-28(32-21-47(2)46-35(32)39(40,41)42)16-24(17-29(27)38(50)53)18-48-11-9-43-22-48/h4,8-9,11,14-17,21-22,25-26H,3,5-7,10,12-13,18-20H2,1-2H3,(H,45,51)
InChIKeyNGTUABGJSKENGW-UHFFFAOYSA-N
XLogP5.03
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide with MolForge

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Related Compounds

N-[1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]propyl]-3-(trifluoromethyl)benzamide
CID 156038277
4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 156038279
4-(7-((1H-Imidazol-1-YL)methyl)-5-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-YL)-1-oxo-3,4-dihydroisoquinolin-2(1H)-YL)-6-ethyl-N-methylquinoline-8-carboxamide
CID 166449496
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 145976700
2-Fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]-n-(tetrahydro-2h-pyran-4-ylmethyl)benzamide
CID 59420960
4-[5-[4-(1-Methylpyrazol-4-yl)imidazol-1-yl]isoquinolin-1-yl]-2-(2-pyridin-2-ylethylamino)benzamide
CID 89886718
2-(4-Hydroxycyclohexylamino)-4-(5-(4-(1-isobutyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)isoquinolin-1-yl)benzamide
CID 89886887
4-[8-[4-(1-Methylpyrazol-4-yl)imidazol-1-yl]-2-(trifluoromethyl)quinolin-4-yl]-2-(propan-2-ylamino)benzamide
CID 89890541
US10696655, Example 61
CID 132181498
N-[1-[4-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenyl]ethyl]-3-(trifluoromethyl)benzamide
CID 156038229
4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]-N-[1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]benzamide
CID 156038291
4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]-N-[1-[3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]ethyl]benzamide
CID 156038320

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide?
The IUPAC name of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide (CID 167314369) is 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide.
What is the SMILES notation for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide?
The canonical SMILES for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide is CCc1cc(C(=O)NC2CN(C(=O)C3CCOCC3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1.
What is the InChIKey of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide?
The InChIKey is NGTUABGJSKENGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F3N8O4/c1-3-23-14-30-33(4-8-44-34(30)31(15-23)36(51)45-26-19-49(20-26)37(52)25-6-12-54-13-7-25)50-10-5-27-28(32-21-47(2)46-35(32)39(40,41)42)16-24(17-29(27)38(50)53)18-48-11-9-43-22-48/h4,8-9,11,14-17,21-22,25-26H,3,5-7,10,12-13,18-20H2,1-2H3,(H,45,51).
What are the key properties of 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide?
6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide has a molecular weight of 740.79 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-[1-(oxane-4-carbonyl)azetidin-3-yl]quinoline-8-carboxamide is sourced from PubChem (CID 167314369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).