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

IUPAC6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1c(-c2cnn(C)c2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)NS(C)(=O)=O)cc(C(F)(F)F)cc2c1=O
InChIInChI=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
InChIKeyAGWNEVROGDXFOO-GFCCVEGCSA-N
MW583.98 g/mol
LogP4.43
Rot. Bonds6

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 Name6-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 CID169269472
Molecular FormulaC24H21ClF3N5O5S
Molecular Weight583.98 g/mol
Exact Mass583.09
IUPAC Name6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1c(-c2cnn(C)c2)oc2c([C@@H](C)Nc3ccc(Cl)nc3C(=O)NS(C)(=O)=O)cc(C(F)(F)F)cc2c1=O
InChIInChI=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
InChIKeyAGWNEVROGDXFOO-GFCCVEGCSA-N
XLogP4.43
TPSA136.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 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).