(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C21H22F2N4O5S — CID 175437897

IUPAC(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(S(=O)(=O)CN)cc3F)nc2c1
InChIInChI=1S/C21H22F2N4O5S/c1-12-2-3-27-17(7-13-10-26(21(28)29)4-5-32-13)20(25-18(27)6-12)19-15(22)8-14(9-16(19)23)33(30,31)11-24/h2-3,6,8-9,13H,4-5,7,10-11,24H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyUDJYAJLFUDHRLM-ZDUSSCGKSA-N
MW480.49 g/mol
LogP2.20
Rot. Bonds5

About (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 175437897) has the molecular formula C21H22F2N4O5S and a molecular weight of 480.49 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID175437897
Molecular FormulaC21H22F2N4O5S
Molecular Weight480.49 g/mol
Exact Mass480.13
IUPAC Name(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(S(=O)(=O)CN)cc3F)nc2c1
InChIInChI=1S/C21H22F2N4O5S/c1-12-2-3-27-17(7-13-10-26(21(28)29)4-5-32-13)20(25-18(27)6-12)19-15(22)8-14(9-16(19)23)33(30,31)11-24/h2-3,6,8-9,13H,4-5,7,10-11,24H2,1H3,(H,28,29)/t13-/m0/s1
InChIKeyUDJYAJLFUDHRLM-ZDUSSCGKSA-N
XLogP2.20
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[2,6-difluoro-4-(methoxycarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175167830
2-[[2-[4-(2,5-dioxopyrrolidin-1-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175041705
(2S)-2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175363014
2-[[2-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175363015
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-[[2-[4-[(1-aminoethylideneamino)carbamoyl]-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175203989
(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
(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
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
(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769697
(2S)-2-[[2-(2,6-difluoro-4-thiophen-2-ylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046404
(2S)-2-[[2-[4-(4,5-dihydro-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175169250

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 175437897) is (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is Cc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(S(=O)(=O)CN)cc3F)nc2c1.
What is the InChIKey of (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is UDJYAJLFUDHRLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F2N4O5S/c1-12-2-3-27-17(7-13-10-26(21(28)29)4-5-32-13)20(25-18(27)6-12)19-15(22)8-14(9-16(19)23)33(30,31)11-24/h2-3,6,8-9,13H,4-5,7,10-11,24H2,1H3,(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 480.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 175437897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).