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

C47H58Cl2F3N5O13 — CID 171508013

IUPAC3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)CCOCCOCCOCCOCCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C45H57Cl2N5O11.C2HF3O2/c1-45(2)30-62-12-9-51(45)44(54)42-38-29-63-40-28-39(55-3)36(27-37(40)43(38)52(50-42)35-25-32(46)24-33(47)26-35)31-5-4-6-34(23-31)49-41(53)7-10-56-13-15-58-17-19-60-21-22-61-20-18-59-16-14-57-11-8-48;3-2(4,5)1(6)7/h4-6,23-28H,7-22,29-30,48H2,1-3H3,(H,49,53);(H,6,7)
InChIKeyKGOOUIPFGNHWQJ-UHFFFAOYSA-N
MW1028.90 g/mol
LogP6.69
Rot. Bonds25

About 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 171508013) has the molecular formula C47H58Cl2F3N5O13 and a molecular weight of 1028.90 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 CID171508013
Molecular FormulaC47H58Cl2F3N5O13
Molecular Weight1028.90 g/mol
Exact Mass1027.34
IUPAC Name3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)CCOCCOCCOCCOCCOCCOCCN)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C45H57Cl2N5O11.C2HF3O2/c1-45(2)30-62-12-9-51(45)44(54)42-38-29-63-40-28-39(55-3)36(27-37(40)43(38)52(50-42)35-25-32(46)24-33(47)26-35)31-5-4-6-34(23-31)49-41(53)7-10-56-13-15-58-17-19-60-21-22-61-20-18-59-16-14-57-11-8-48;3-2(4,5)1(6)7/h4-6,23-28H,7-22,29-30,48H2,1-3H3,(H,49,53);(H,6,7)
InChIKeyKGOOUIPFGNHWQJ-UHFFFAOYSA-N
XLogP6.69
TPSA213.62 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.90
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 171508013) is 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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)CCOCCOCCOCCOCCOCCOCCN)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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 KGOOUIPFGNHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57Cl2N5O11.C2HF3O2/c1-45(2)30-62-12-9-51(45)44(54)42-38-29-63-40-28-39(55-3)36(27-37(40)43(38)52(50-42)35-25-32(46)24-33(47)26-35)31-5-4-6-34(23-31)49-41(53)7-10-56-13-15-58-17-19-60-21-22-61-20-18-59-16-14-57-11-8-48;3-2(4,5)1(6)7/h4-6,23-28H,7-22,29-30,48H2,1-3H3,(H,49,53);(H,6,7).
What are the key properties of 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 1028.90 g/mol, XLogP of 6.69, 25 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]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 171508013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).