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

C21H18F2N2O4 — CID 168942246

IUPACmethyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1c1ccc2c(-c3ccccc3C)cc(=O)oc2n1
InChIInChI=1S/C21H18F2N2O4/c1-12-5-3-4-6-13(12)15-9-18(26)29-19-14(15)7-8-17(24-19)25-11-21(22,23)10-16(25)20(27)28-2/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyKLTIOGXJIBLFGV-INIZCTEOSA-N
MW400.38 g/mol
LogP3.55
Rot. Bonds3

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

methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate (PubChem CID 168942246) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate
PubChem CID168942246
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namemethyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1c1ccc2c(-c3ccccc3C)cc(=O)oc2n1
InChIInChI=1S/C21H18F2N2O4/c1-12-5-3-4-6-13(12)15-9-18(26)29-19-14(15)7-8-17(24-19)25-11-21(22,23)10-16(25)20(27)28-2/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1
InChIKeyKLTIOGXJIBLFGV-INIZCTEOSA-N
XLogP3.55
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate (CID 168942246) is methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1c1ccc2c(-c3ccccc3C)cc(=O)oc2n1.
What is the InChIKey of methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate?
The InChIKey is KLTIOGXJIBLFGV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-12-5-3-4-6-13(12)15-9-18(26)29-19-14(15)7-8-17(24-19)25-11-21(22,23)10-16(25)20(27)28-2/h3-9,16H,10-11H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate?
methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-1-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 168942246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).