(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid

C20H16F2N2O4 — CID 168942157

IUPAC(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2nc(N3CC(F)(F)C[C@H]3C(=O)O)ccc12
InChIInChI=1S/C20H16F2N2O4/c1-11-4-2-3-5-12(11)14-8-17(25)28-18-13(14)6-7-16(23-18)24-10-20(21,22)9-15(24)19(26)27/h2-8,15H,9-10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyZLKHDXKDAADQDK-HNNXBMFYSA-N
MW386.35 g/mol
LogP3.46
Rot. Bonds3

About (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid (PubChem CID 168942157) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
PubChem CID168942157
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1-c1cc(=O)oc2nc(N3CC(F)(F)C[C@H]3C(=O)O)ccc12
InChIInChI=1S/C20H16F2N2O4/c1-11-4-2-3-5-12(11)14-8-17(25)28-18-13(14)6-7-16(23-18)24-10-20(21,22)9-15(24)19(26)27/h2-8,15H,9-10H2,1H3,(H,26,27)/t15-/m0/s1
InChIKeyZLKHDXKDAADQDK-HNNXBMFYSA-N
XLogP3.46
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid (CID 168942157) is (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid is Cc1ccccc1-c1cc(=O)oc2nc(N3CC(F)(F)C[C@H]3C(=O)O)ccc12.
What is the InChIKey of (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZLKHDXKDAADQDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-11-4-2-3-5-12(11)14-8-17(25)28-18-13(14)6-7-16(23-18)24-10-20(21,22)9-15(24)19(26)27/h2-8,15H,9-10H2,1H3,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 386.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 168942157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).