2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile

C26H25FN4O5S — CID 138710060

IUPAC2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C26H25FN4O5S/c1-4-36-24-14-17(9-10-23(24)35-2)22(16-37(3,33)34)31-25-21(30(12-11-28)26(31)32)13-18(15-29-25)19-7-5-6-8-20(19)27/h5-10,13-15,22H,4,12,16H2,1-3H3/t22-/m1/s1
InChIKeyAAKQEVPVRNSVGI-JOCHJYFZSA-N
MW524.57 g/mol
LogP3.57
Rot. Bonds9

About 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile

2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile (PubChem CID 138710060) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
PubChem CID138710060
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)cnc32)ccc1OC
InChIInChI=1S/C26H25FN4O5S/c1-4-36-24-14-17(9-10-23(24)35-2)22(16-37(3,33)34)31-25-21(30(12-11-28)26(31)32)13-18(15-29-25)19-7-5-6-8-20(19)27/h5-10,13-15,22H,4,12,16H2,1-3H3/t22-/m1/s1
InChIKeyAAKQEVPVRNSVGI-JOCHJYFZSA-N
XLogP3.57
TPSA116.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile (CID 138710060) is 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile is CCOc1cc([C@@H](CS(C)(=O)=O)n2c(=O)n(CC#N)c3cc(-c4ccccc4F)cnc32)ccc1OC.
What is the InChIKey of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
The InChIKey is AAKQEVPVRNSVGI-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-4-36-24-14-17(9-10-23(24)35-2)22(16-37(3,33)34)31-25-21(30(12-11-28)26(31)32)13-18(15-29-25)19-7-5-6-8-20(19)27/h5-10,13-15,22H,4,12,16H2,1-3H3/t22-/m1/s1.
What are the key properties of 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile?
2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile has a molecular weight of 524.57 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-fluorophenyl)-2-oxoimidazo[4,5-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 138710060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).