13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

C36H44FN7O5 — CID 155507046

IUPAC13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C36H44FN7O5/c1-5-42-14-15-43(36(46)28-20-39-41-32(28)24-9-6-10-26(37)16-24)13-11-31(45)38-19-23-8-7-12-44(21-23)35-25(22-42)17-27-29(40-35)18-30(47-2)34(49-4)33(27)48-3/h6,9-10,16-18,20,23H,5,7-8,11-15,19,21-22H2,1-4H3,(H,38,45)(H,39,41)
InChIKeyVXHCLNVERZDZDI-UHFFFAOYSA-N
MW673.79 g/mol
LogP4.49
Rot. Bonds6

About 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one

13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (PubChem CID 155507046) has the molecular formula C36H44FN7O5 and a molecular weight of 673.79 g/mol. Its IUPAC name is 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.

Molecular Properties

Compound Name13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
PubChem CID155507046
Molecular FormulaC36H44FN7O5
Molecular Weight673.79 g/mol
Exact Mass673.34
IUPAC Name13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one
SMILESCCN1CCN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1
InChIInChI=1S/C36H44FN7O5/c1-5-42-14-15-43(36(46)28-20-39-41-32(28)24-9-6-10-26(37)16-24)13-11-31(45)38-19-23-8-7-12-44(21-23)35-25(22-42)17-27-29(40-35)18-30(47-2)34(49-4)33(27)48-3/h6,9-10,16-18,20,23H,5,7-8,11-15,19,21-22H2,1-4H3,(H,38,45)(H,39,41)
InChIKeyVXHCLNVERZDZDI-UHFFFAOYSA-N
XLogP4.49
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.79
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one with MolForge

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Related Compounds

Axl-IN-13
CID 139533572
2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(5-ethyl-1H-pyrazol-3-yl)acetamide
CID 70694007
N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
CID 139533558
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-N-ethyl-1-methylpyrazole-4-carboxamide
CID 139533573
N-cyclohexyl-3-[4-[7-[3-(dimethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluoroanilino]-1-methylpyrazole-4-carboxamide
CID 139533576
N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-methoxypropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
CID 139555345
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methyl-N-(oxan-4-yl)pyrazole-4-carboxamide
CID 139555366
N-cyclohexyl-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-1-methylpyrazole-4-carboxamide
CID 139555511
5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 162645513
[3-[4-(6,7-Dimethoxyquinolin-4-yl)oxy-3-fluoroanilino]-1-methylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 139555329
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-5-ethyl-1-pyrimidin-5-ylpyrazole-4-carboxamide
CID 86306087
US12202835, Example 7
CID 156759179

Frequently Asked Questions

What is the IUPAC name of 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The IUPAC name of 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one (CID 155507046) is 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one.
What is the SMILES notation for 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The canonical SMILES for 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is CCN1CCN(C(=O)c2cn[nH]c2-c2cccc(F)c2)CCC(=O)NCC2CCCN(C2)c2nc3cc(OC)c(OC)c(OC)c3cc2C1.
What is the InChIKey of 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
The InChIKey is VXHCLNVERZDZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O5/c1-5-42-14-15-43(36(46)28-20-39-41-32(28)24-9-6-10-26(37)16-24)13-11-31(45)38-19-23-8-7-12-44(21-23)35-25(22-42)17-27-29(40-35)18-30(47-2)34(49-4)33(27)48-3/h6,9-10,16-18,20,23H,5,7-8,11-15,19,21-22H2,1-4H3,(H,38,45)(H,39,41).
What are the key properties of 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one?
13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one has a molecular weight of 673.79 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-16-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-6,7,8-trimethoxy-1,3,13,16,20-pentazatetracyclo[20.3.1.02,11.04,9]hexacosa-2,4,6,8,10-pentaen-19-one is sourced from PubChem (CID 155507046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).