3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid

C39H42Cl2F3N5O9 — CID 171508058

IUPAC3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41Cl2N5O7.C2HF3O2/c1-37(2)22-50-12-9-43(37)36(46)34-30-21-51-32-20-31(47-3)28(19-29(32)35(30)44(42-34)27-17-24(38)16-25(39)18-27)23-5-4-6-26(15-23)41-33(45)7-10-48-13-14-49-11-8-40;3-2(4,5)1(6)7/h4-6,15-20H,7-14,21-22,40H2,1-3H3,(H,41,45);(H,6,7)
InChIKeyWEBHNVPTFCPLLB-UHFFFAOYSA-N
MW852.69 g/mol
LogP6.62
Rot. Bonds13

About 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid

3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 171508058) has the molecular formula C39H42Cl2F3N5O9 and a molecular weight of 852.69 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID171508058
Molecular FormulaC39H42Cl2F3N5O9
Molecular Weight852.69 g/mol
Exact Mass851.23
IUPAC Name3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(cc1-c1cccc(NC(=O)CCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41Cl2N5O7.C2HF3O2/c1-37(2)22-50-12-9-43(37)36(46)34-30-21-51-32-20-31(47-3)28(19-29(32)35(30)44(42-34)27-17-24(38)16-25(39)18-27)23-5-4-6-26(15-23)41-33(45)7-10-48-13-14-49-11-8-40;3-2(4,5)1(6)7/h4-6,15-20H,7-14,21-22,40H2,1-3H3,(H,41,45);(H,6,7)
InChIKeyWEBHNVPTFCPLLB-UHFFFAOYSA-N
XLogP6.62
TPSA176.70 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.69
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 171508058) is 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid is COc1cc2c(cc1-c1cccc(NC(=O)CCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WEBHNVPTFCPLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41Cl2N5O7.C2HF3O2/c1-37(2)22-50-12-9-43(37)36(46)34-30-21-51-32-20-31(47-3)28(19-29(32)35(30)44(42-34)27-17-24(38)16-25(39)18-27)23-5-4-6-26(15-23)41-33(45)7-10-48-13-14-49-11-8-40;3-2(4,5)1(6)7/h4-6,15-20H,7-14,21-22,40H2,1-3H3,(H,41,45);(H,6,7).
What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid?
3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 852.69 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethoxy]-N-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171508058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).