5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

C43H35ClF4N4O5 — CID 160618066

IUPAC5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C25H23F3N2O3.C18H12ClFN2O2/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2;19-11-5-7-17(14(9-11)18(23)24)22-12-6-8-16(21-10-12)13-3-1-2-4-15(13)20/h4-6,9-15,30H,3,7-8H2,1-2H3;1-10,22H,(H,23,24)
InChIKeyRGIQQXPKKBIAHU-UHFFFAOYSA-N
MW799.22 g/mol
LogP11.56
Rot. Bonds11

About 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate

5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (PubChem CID 160618066) has the molecular formula C43H35ClF4N4O5 and a molecular weight of 799.22 g/mol. Its IUPAC name is 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Name5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
PubChem CID160618066
Molecular FormulaC43H35ClF4N4O5
Molecular Weight799.22 g/mol
Exact Mass798.22
IUPAC Name5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C25H23F3N2O3.C18H12ClFN2O2/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2;19-11-5-7-17(14(9-11)18(23)24)22-12-6-8-16(21-10-12)13-3-1-2-4-15(13)20/h4-6,9-15,30H,3,7-8H2,1-2H3;1-10,22H,(H,23,24)
InChIKeyRGIQQXPKKBIAHU-UHFFFAOYSA-N
XLogP11.56
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.22
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate (CID 160618066) is 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is CCOC(=O)c1cc(C2CC2)ccc1Nc1cnc(-c2cccc(OC)c2)c(C(F)(F)F)c1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2F)nc1.
What is the InChIKey of 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
The InChIKey is RGIQQXPKKBIAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3.C18H12ClFN2O2/c1-3-33-24(31)20-12-16(15-7-8-15)9-10-22(20)30-18-13-21(25(26,27)28)23(29-14-18)17-5-4-6-19(11-17)32-2;19-11-5-7-17(14(9-11)18(23)24)22-12-6-8-16(21-10-12)13-3-1-2-4-15(13)20/h4-6,9-15,30H,3,7-8H2,1-2H3;1-10,22H,(H,23,24).
What are the key properties of 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate?
5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate has a molecular weight of 799.22 g/mol, XLogP of 11.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]benzoic acid;ethyl 5-cyclopropyl-2-[[6-(3-methoxyphenyl)-5-(trifluoromethyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 160618066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).