6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C24H21ClF3N5O5S — CID 169269472

About 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 169269472) has the molecular formula C24H21ClF3N5O5S and a molecular weight of 583.98 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• PubChem CID: 169269472
• Molecular Formula: C24H21ClF3N5O5S
• Molecular Weight: 583.98 g/mol
• Exact Mass: 583.09
• IUPAC Name: 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
• SMILES: Cc1c(-c2cnn(C)c2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)NS(C)(=O)=O)cc(C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C24H21ClF3N5O5S/c1-11-20(34)16-8-14(24(26,27)28)7-15(22(16)38-21(11)13-9-29-33(3)10-13)12(2)30-17-5-6-18(25)31-19(17)23(35)32-39(4,36)37/h5-10,12,30H,1-4H3,(H,32,35)/t12-/m1/s1
• InChIKey: AGWNEVROGDXFOO-GFCCVEGCSA-N
• XLogP: 4.43
• TPSA: 136.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.98
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The IUPAC name of 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 169269472) is 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The canonical SMILES for 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1c(-c2cnn(C)c2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)NS(C)(=O)=O)cc(C(F)(F)F)cc2c1=O.

What is the InChIKey of 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

The InChIKey is AGWNEVROGDXFOO-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21ClF3N5O5S/c1-11-20(34)16-8-14(24(26,27)28)7-15(22(16)38-21(11)13-9-29-33(3)10-13)12(2)30-17-5-6-18(25)31-19(17)23(35)32-39(4,36)37/h5-10,12,30H,1-4H3,(H,32,35)/t12-/m1/s1.

What are the key properties of 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?

6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 583.98 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 169269472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).