3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H20F2N2O4 — CID 166111030

IUPAC3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H20F2N2O4/c1-12-9-16(14(3)29-20-5-4-8-28-21(20)25(31)32)24-17(10-12)22(30)13(2)23(33-24)15-6-7-18(26)19(27)11-15/h4-11,14,29H,1-3H3,(H,31,32)/t14-/m1/s1
InChIKeyOHDIFDBHLBPFCR-CQSZACIVSA-N
MW450.44 g/mol
LogP5.62
Rot. Bonds5

About 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 166111030) has the molecular formula C25H20F2N2O4 and a molecular weight of 450.44 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID166111030
Molecular FormulaC25H20F2N2O4
Molecular Weight450.44 g/mol
Exact Mass450.14
IUPAC Name3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1
InChIInChI=1S/C25H20F2N2O4/c1-12-9-16(14(3)29-20-5-4-8-28-21(20)25(31)32)24-17(10-12)22(30)13(2)23(33-24)15-6-7-18(26)19(27)11-15/h4-11,14,29H,1-3H3,(H,31,32)/t14-/m1/s1
InChIKeyOHDIFDBHLBPFCR-CQSZACIVSA-N
XLogP5.62
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 166111030) is 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2oc(-c3ccc(F)c(F)c3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is OHDIFDBHLBPFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C25H20F2N2O4/c1-12-9-16(14(3)29-20-5-4-8-28-21(20)25(31)32)24-17(10-12)22(30)13(2)23(33-24)15-6-7-18(26)19(27)11-15/h4-11,14,29H,1-3H3,(H,31,32)/t14-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 450.44 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(3,4-difluorophenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 166111030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).