4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide

C37H37F2N5O7 — CID 149283893

IUPAC4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1
InChIInChI=1S/C37H37F2N5O7/c1-3-47-32-22-44(28-7-5-24(38)19-23(28)2)42-34(32)37(45)41-25-6-8-29(26(39)20-25)51-30-9-10-40-27-21-31(35-36(33(27)30)50-18-17-49-35)48-14-4-11-43-12-15-46-16-13-43/h5-10,19-22H,3-4,11-18H2,1-2H3,(H,41,45)
InChIKeyXTMOSEZXDGMCDD-UHFFFAOYSA-N
MW701.73 g/mol
LogP6.32
Rot. Bonds12

About 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide

4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide (PubChem CID 149283893) has the molecular formula C37H37F2N5O7 and a molecular weight of 701.73 g/mol. Its IUPAC name is 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide
PubChem CID149283893
Molecular FormulaC37H37F2N5O7
Molecular Weight701.73 g/mol
Exact Mass701.27
IUPAC Name4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide
SMILESCCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1
InChIInChI=1S/C37H37F2N5O7/c1-3-47-32-22-44(28-7-5-24(38)19-23(28)2)42-34(32)37(45)41-25-6-8-29(26(39)20-25)51-30-9-10-40-27-21-31(35-36(33(27)30)50-18-17-49-35)48-14-4-11-43-12-15-46-16-13-43/h5-10,19-22H,3-4,11-18H2,1-2H3,(H,41,45)
InChIKeyXTMOSEZXDGMCDD-UHFFFAOYSA-N
XLogP6.32
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.73
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide (CID 149283893) is 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide is CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1.
What is the InChIKey of 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide?
The InChIKey is XTMOSEZXDGMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O7/c1-3-47-32-22-44(28-7-5-24(38)19-23(28)2)42-34(32)37(45)41-25-6-8-29(26(39)20-25)51-30-9-10-40-27-21-31(35-36(33(27)30)50-18-17-49-35)48-14-4-11-43-12-15-46-16-13-43/h5-10,19-22H,3-4,11-18H2,1-2H3,(H,41,45).
What are the key properties of 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide?
4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 701.73 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-(4-fluoro-2-methylphenyl)-N-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 149283893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).