6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H18ClF3N2O4 — CID 166111369

IUPAC6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccc3)c(C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C25H18ClF3N2O4/c1-12-10-15(13(2)30-17-8-9-18(26)31-20(17)24(33)34)23-16(11-12)21(32)19(25(27,28)29)22(35-23)14-6-4-3-5-7-14/h3-11,13,30H,1-2H3,(H,33,34)/t13-/m1/s1
InChIKeyRFUUYUFGVKCJFJ-CYBMUJFWSA-N
MW502.88 g/mol
LogP6.71
Rot. Bonds5

About 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166111369) has the molecular formula C25H18ClF3N2O4 and a molecular weight of 502.88 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID166111369
Molecular FormulaC25H18ClF3N2O4
Molecular Weight502.88 g/mol
Exact Mass502.09
IUPAC Name6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccc3)c(C(F)(F)F)c(=O)c2c1
InChIInChI=1S/C25H18ClF3N2O4/c1-12-10-15(13(2)30-17-8-9-18(26)31-20(17)24(33)34)23-16(11-12)21(32)19(25(27,28)29)22(35-23)14-6-4-3-5-7-14/h3-11,13,30H,1-2H3,(H,33,34)/t13-/m1/s1
InChIKeyRFUUYUFGVKCJFJ-CYBMUJFWSA-N
XLogP6.71
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166111369) is 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2oc(-c3ccccc3)c(C(F)(F)F)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is RFUUYUFGVKCJFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H18ClF3N2O4/c1-12-10-15(13(2)30-17-8-9-18(26)31-20(17)24(33)34)23-16(11-12)21(32)19(25(27,28)29)22(35-23)14-6-4-3-5-7-14/h3-11,13,30H,1-2H3,(H,33,34)/t13-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 502.88 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[6-methyl-4-oxo-2-phenyl-3-(trifluoromethyl)chromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).