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]methyl]quinoline-8-carboxamide

C40H41F3N8O4 — CID 167314227

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]methyl]quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NCC2CN(C(=O)C3CCOCC3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C40H41F3N8O4/c1-3-24-14-31-34(4-8-45-35(31)32(15-24)37(52)46-18-26-20-50(21-26)38(53)27-6-12-55-13-7-27)51-10-5-28-29(33-22-48(2)47-36(33)40(41,42)43)16-25(17-30(28)39(51)54)19-49-11-9-44-23-49/h4,8-9,11,14-17,22-23,26-27H,3,5-7,10,12-13,18-21H2,1-2H3,(H,46,52)
InChIKeyQJLYHLCUURRMBM-UHFFFAOYSA-N
MW754.81 g/mol
LogP5.28
Rot. Bonds9

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]methyl]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]methyl]quinoline-8-carboxamide (PubChem CID 167314227) has the molecular formula C40H41F3N8O4 and a molecular weight of 754.81 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]methyl]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]methyl]quinoline-8-carboxamide
PubChem CID167314227
Molecular FormulaC40H41F3N8O4
Molecular Weight754.81 g/mol
Exact Mass754.32
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]methyl]quinoline-8-carboxamide
SMILESCCc1cc(C(=O)NCC2CN(C(=O)C3CCOCC3)C2)c2nccc(N3CCc4c(cc(Cn5ccnc5)cc4-c4cn(C)nc4C(F)(F)F)C3=O)c2c1
InChIInChI=1S/C40H41F3N8O4/c1-3-24-14-31-34(4-8-45-35(31)32(15-24)37(52)46-18-26-20-50(21-26)38(53)27-6-12-55-13-7-27)51-10-5-28-29(33-22-48(2)47-36(33)40(41,42)43)16-25(17-30(28)39(51)54)19-49-11-9-44-23-49/h4,8-9,11,14-17,22-23,26-27H,3,5-7,10,12-13,18-21H2,1-2H3,(H,46,52)
InChIKeyQJLYHLCUURRMBM-UHFFFAOYSA-N
XLogP5.28
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.81
LogP ≤ 55.28
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]methyl]quinoline-8-carboxamide with MolForge

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Related Compounds

4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 156038272
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
2-(Ethylamino)-4-(8-(4-(1-methyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl)-2-(trifluoromethyl)quinolin-4-yl)benzamide
CID 57520769
2-(2-Methoxyethylamino)-4-[3-methyl-5-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]isoquinolin-1-yl]benzamide
CID 57520974
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
2-(2-Methoxyethylamino)-4-[5-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]isoquinolin-1-yl]benzamide
CID 89886635
2-(Ethylamino)-4-[8-[4-(1-ethylpyrazol-4-yl)imidazol-1-yl]-2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 89886716
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
US10696655, Example 61
CID 132181498
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]methyl]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]methyl]quinoline-8-carboxamide (CID 167314227) 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]methyl]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]methyl]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]methyl]quinoline-8-carboxamide is CCc1cc(C(=O)NCC2CN(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]methyl]quinoline-8-carboxamide?
The InChIKey is QJLYHLCUURRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F3N8O4/c1-3-24-14-31-34(4-8-45-35(31)32(15-24)37(52)46-18-26-20-50(21-26)38(53)27-6-12-55-13-7-27)51-10-5-28-29(33-22-48(2)47-36(33)40(41,42)43)16-25(17-30(28)39(51)54)19-49-11-9-44-23-49/h4,8-9,11,14-17,22-23,26-27H,3,5-7,10,12-13,18-21H2,1-2H3,(H,46,52).
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]methyl]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]methyl]quinoline-8-carboxamide has a molecular weight of 754.81 g/mol, XLogP of 5.28, 9 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]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 167314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).