3-[2-[2-(2-aminoethoxy)ethoxy]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

C41H46Cl2F3N5O10 — CID 171507847

IUPAC3-[2-[2-(2-aminoethoxy)ethoxy]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)CCOCCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C39H45Cl2N5O8.C2HF3O2/c1-39(2)24-53-12-9-45(39)38(48)36-32-23-54-34-22-33(49-3)30(21-31(34)37(32)46(44-36)29-19-26(40)18-27(41)20-29)25-5-4-6-28(17-25)43-35(47)7-10-50-13-15-52-16-14-51-11-8-42;3-2(4,5)1(6)7/h4-6,17-22H,7-16,23-24,42H2,1-3H3,(H,43,47);(H,6,7)
InChIKeyVBIXCPCJKUXNEC-UHFFFAOYSA-N
MW896.74 g/mol
LogP6.64
Rot. Bonds16

About 3-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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 171507847) has the molecular formula C41H46Cl2F3N5O10 and a molecular weight of 896.74 g/mol. Its IUPAC name is 3-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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 CID171507847
Molecular FormulaC41H46Cl2F3N5O10
Molecular Weight896.74 g/mol
Exact Mass895.26
IUPAC Name3-[2-[2-(2-aminoethoxy)ethoxy]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)CCOCCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C39H45Cl2N5O8.C2HF3O2/c1-39(2)24-53-12-9-45(39)38(48)36-32-23-54-34-22-33(49-3)30(21-31(34)37(32)46(44-36)29-19-26(40)18-27(41)20-29)25-5-4-6-28(17-25)43-35(47)7-10-50-13-15-52-16-14-51-11-8-42;3-2(4,5)1(6)7/h4-6,17-22H,7-16,23-24,42H2,1-3H3,(H,43,47);(H,6,7)
InChIKeyVBIXCPCJKUXNEC-UHFFFAOYSA-N
XLogP6.64
TPSA185.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.74
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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 171507847) is 3-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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)CCOCCOCCOCCN)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-(2-aminoethoxy)ethoxy]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 VBIXCPCJKUXNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45Cl2N5O8.C2HF3O2/c1-39(2)24-53-12-9-45(39)38(48)36-32-23-54-34-22-33(49-3)30(21-31(34)37(32)46(44-36)29-19-26(40)18-27(41)20-29)25-5-4-6-28(17-25)43-35(47)7-10-50-13-15-52-16-14-51-11-8-42;3-2(4,5)1(6)7/h4-6,17-22H,7-16,23-24,42H2,1-3H3,(H,43,47);(H,6,7).
What are the key properties of 3-[2-[2-(2-aminoethoxy)ethoxy]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-(2-aminoethoxy)ethoxy]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 896.74 g/mol, XLogP of 6.64, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-aminoethoxy)ethoxy]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 171507847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).