methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate

C27H19Cl2F3N4O4 — CID 166147039

IUPACmethyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1NC(C)c1cc(C(F)(F)F)cc2c(=O)cc(-c3cc(Cl)c4nn(C)cc4c3)oc12
InChIInChI=1S/C27H19Cl2F3N4O4/c1-12(33-19-4-5-22(29)34-24(19)26(38)39-3)16-8-15(27(30,31)32)9-17-20(37)10-21(40-25(16)17)13-6-14-11-36(2)35-23(14)18(28)7-13/h4-12,33H,1-3H3
InChIKeySHVPEFDNGGHYSO-UHFFFAOYSA-N
MW591.37 g/mol
LogP7.03
Rot. Bonds5

About methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate

methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate (PubChem CID 166147039) has the molecular formula C27H19Cl2F3N4O4 and a molecular weight of 591.37 g/mol. Its IUPAC name is methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate
PubChem CID166147039
Molecular FormulaC27H19Cl2F3N4O4
Molecular Weight591.37 g/mol
Exact Mass590.07
IUPAC Namemethyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)ccc1NC(C)c1cc(C(F)(F)F)cc2c(=O)cc(-c3cc(Cl)c4nn(C)cc4c3)oc12
InChIInChI=1S/C27H19Cl2F3N4O4/c1-12(33-19-4-5-22(29)34-24(19)26(38)39-3)16-8-15(27(30,31)32)9-17-20(37)10-21(40-25(16)17)13-6-14-11-36(2)35-23(14)18(28)7-13/h4-12,33H,1-3H3
InChIKeySHVPEFDNGGHYSO-UHFFFAOYSA-N
XLogP7.03
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.37
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate (CID 166147039) is methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate is COC(=O)c1nc(Cl)ccc1NC(C)c1cc(C(F)(F)F)cc2c(=O)cc(-c3cc(Cl)c4nn(C)cc4c3)oc12.
What is the InChIKey of methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate?
The InChIKey is SHVPEFDNGGHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N4O4/c1-12(33-19-4-5-22(29)34-24(19)26(38)39-3)16-8-15(27(30,31)32)9-17-20(37)10-21(40-25(16)17)13-6-14-11-36(2)35-23(14)18(28)7-13/h4-12,33H,1-3H3.
What are the key properties of methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate?
methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate has a molecular weight of 591.37 g/mol, XLogP of 7.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-[1-[2-(7-chloro-2-methylindazol-5-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylate is sourced from PubChem (CID 166147039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).