6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine

C26H21Cl2F3N4O4 — CID 166147031

IUPAC6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine
SMILESCN.[H]/N=C1\C(=C)C=C(c2cc(=O)c3cc(C(F)(F)F)cc(C(C)Nc4ccc(Cl)nc4C(=O)O)c3o2)C=C1Cl
InChIInChI=1S/C25H16Cl2F3N3O4.CH5N/c1-10-5-12(6-16(26)21(10)31)19-9-18(34)15-8-13(25(28,29)30)7-14(23(15)37-19)11(2)32-17-3-4-20(27)33-22(17)24(35)36;1-2/h3-9,11,31-32H,1H2,2H3,(H,35,36);2H2,1H3/b31-21+;
InChIKeyRWTGGJBICNBYRW-GEQVRVAYSA-N
MW581.38 g/mol
LogP6.40
Rot. Bonds5

About 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine

6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine (PubChem CID 166147031) has the molecular formula C26H21Cl2F3N4O4 and a molecular weight of 581.38 g/mol. Its IUPAC name is 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine.

Molecular Properties

Compound Name6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine
PubChem CID166147031
Molecular FormulaC26H21Cl2F3N4O4
Molecular Weight581.38 g/mol
Exact Mass580.09
IUPAC Name6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine
SMILESCN.[H]/N=C1\C(=C)C=C(c2cc(=O)c3cc(C(F)(F)F)cc(C(C)Nc4ccc(Cl)nc4C(=O)O)c3o2)C=C1Cl
InChIInChI=1S/C25H16Cl2F3N3O4.CH5N/c1-10-5-12(6-16(26)21(10)31)19-9-18(34)15-8-13(25(28,29)30)7-14(23(15)37-19)11(2)32-17-3-4-20(27)33-22(17)24(35)36;1-2/h3-9,11,31-32H,1H2,2H3,(H,35,36);2H2,1H3/b31-21+;
InChIKeyRWTGGJBICNBYRW-GEQVRVAYSA-N
XLogP6.40
TPSA142.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.38
LogP ≤ 56.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine?
The IUPAC name of 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine (CID 166147031) is 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine.
What is the SMILES notation for 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine?
The canonical SMILES for 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine is CN.[H]/N=C1\C(=C)C=C(c2cc(=O)c3cc(C(F)(F)F)cc(C(C)Nc4ccc(Cl)nc4C(=O)O)c3o2)C=C1Cl.
What is the InChIKey of 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine?
The InChIKey is RWTGGJBICNBYRW-GEQVRVAYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N3O4.CH5N/c1-10-5-12(6-16(26)21(10)31)19-9-18(34)15-8-13(25(28,29)30)7-14(23(15)37-19)11(2)32-17-3-4-20(27)33-22(17)24(35)36;1-2/h3-9,11,31-32H,1H2,2H3,(H,35,36);2H2,1H3/b31-21+;.
What are the key properties of 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine?
6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine has a molecular weight of 581.38 g/mol, XLogP of 6.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[1-[2-(5-chloro-4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid;methanamine is sourced from PubChem (CID 166147031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).