methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate

C23H20FN3O4 — CID 41184643

IUPACmethyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccccc1F
InChIInChI=1S/C23H20FN3O4/c1-13-10-17-19(22(28)27(13)12-14-6-5-9-26-11-14)18(15-7-3-4-8-16(15)24)20(21(25)31-17)23(29)30-2/h3-11,18H,12,25H2,1-2H3/t18-/m0/s1
InChIKeyPGWMFLMMVDLPDH-SFHVURJKSA-N
MW421.43 g/mol
LogP2.61
Rot. Bonds4

About methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate

methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (PubChem CID 41184643) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
PubChem CID41184643
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Namemethyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccccc1F
InChIInChI=1S/C23H20FN3O4/c1-13-10-17-19(22(28)27(13)12-14-6-5-9-26-11-14)18(15-7-3-4-8-16(15)24)20(21(25)31-17)23(29)30-2/h3-11,18H,12,25H2,1-2H3/t18-/m0/s1
InChIKeyPGWMFLMMVDLPDH-SFHVURJKSA-N
XLogP2.61
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate (CID 41184643) is methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is COC(=O)C1=C(N)Oc2cc(C)n(Cc3cccnc3)c(=O)c2[C@@H]1c1ccccc1F.
What is the InChIKey of methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
The InChIKey is PGWMFLMMVDLPDH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20FN3O4/c1-13-10-17-19(22(28)27(13)12-14-6-5-9-26-11-14)18(15-7-3-4-8-16(15)24)20(21(25)31-17)23(29)30-2/h3-11,18H,12,25H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate?
methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate has a molecular weight of 421.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(2-fluorophenyl)-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carboxylate is sourced from PubChem (CID 41184643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).