(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C22H21F2N3O5 — CID 166769617

IUPAC(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1cc(F)c(-c2oc3nc(C)ccc3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1
InChIInChI=1S/C22H21F2N3O5/c1-11-3-4-14-15(9-13-10-27(22(29)30)5-6-31-13)19(32-21(14)26-11)18-16(23)7-12(8-17(18)24)20(28)25-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyJZJHNGZAAYOYJU-ZDUSSCGKSA-N
MW445.42 g/mol
LogP3.36
Rot. Bonds4

About (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166769617) has the molecular formula C22H21F2N3O5 and a molecular weight of 445.42 g/mol. Its IUPAC name is (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166769617
Molecular FormulaC22H21F2N3O5
Molecular Weight445.42 g/mol
Exact Mass445.14
IUPAC Name(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1cc(F)c(-c2oc3nc(C)ccc3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1
InChIInChI=1S/C22H21F2N3O5/c1-11-3-4-14-15(9-13-10-27(22(29)30)5-6-31-13)19(32-21(14)26-11)18-16(23)7-12(8-17(18)24)20(28)25-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1
InChIKeyJZJHNGZAAYOYJU-ZDUSSCGKSA-N
XLogP3.36
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide
CID 166774980
methyl 2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methyl-1H-indol-3-yl]methyl]morpholine-4-carboxylate
CID 154965364
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 162729034
2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
(2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709166
(2S)-2-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175203989
3,5-difluoro-N-methyl-4-[7-methyl-3-[(4-methylmorpholin-2-yl)methyl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 166714396
methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 156827721
2-[[2-[2,6-difluoro-4-(methylcarbamoyloxy)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175039705
(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709169
(2S)-2-[[2-[2,6-difluoro-4-[1-(methylamino)cyclopropyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769586
2-[[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175044480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166769617) is (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is CNC(=O)c1cc(F)c(-c2oc3nc(C)ccc3c2C[C@H]2CN(C(=O)O)CCO2)c(F)c1.
What is the InChIKey of (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is JZJHNGZAAYOYJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21F2N3O5/c1-11-3-4-14-15(9-13-10-27(22(29)30)5-6-31-13)19(32-21(14)26-11)18-16(23)7-12(8-17(18)24)20(28)25-2/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,25,28)(H,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 445.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methylfuro[2,3-b]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166769617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).