1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

C27H29ClN6O5S — CID 175756008

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ncc(N2C(=O)CCC2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C27H29ClN6O5S/c1-15-25(16(2)39-31-15)17-5-6-22-21(11-17)30-26(34(22)18-9-10-32(14-18)40(4,36)37)23-7-8-24(35)33(23)19-12-20(28)27(38-3)29-13-19/h5-6,11-13,18,23H,7-10,14H2,1-4H3/t18-,23?/m1/s1
InChIKeyOCMWWEDOZWYQGM-FKSKYRLFSA-N
MW585.09 g/mol
LogP4.44
Rot. Bonds6

About 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one

1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 175756008) has the molecular formula C27H29ClN6O5S and a molecular weight of 585.09 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID175756008
Molecular FormulaC27H29ClN6O5S
Molecular Weight585.09 g/mol
Exact Mass584.16
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCOc1ncc(N2C(=O)CCC2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1Cl
InChIInChI=1S/C27H29ClN6O5S/c1-15-25(16(2)39-31-15)17-5-6-22-21(11-17)30-26(34(22)18-9-10-32(14-18)40(4,36)37)23-7-8-24(35)33(23)19-12-20(28)27(38-3)29-13-19/h5-6,11-13,18,23H,7-10,14H2,1-4H3/t18-,23?/m1/s1
InChIKeyOCMWWEDOZWYQGM-FKSKYRLFSA-N
XLogP4.44
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.09
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one (CID 175756008) is 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ncc(N2C(=O)CCC2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CCN(S(C)(=O)=O)C2)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is OCMWWEDOZWYQGM-FKSKYRLFSA-N. The full InChI is InChI=1S/C27H29ClN6O5S/c1-15-25(16(2)39-31-15)17-5-6-22-21(11-17)30-26(34(22)18-9-10-32(14-18)40(4,36)37)23-7-8-24(35)33(23)19-12-20(28)27(38-3)29-13-19/h5-6,11-13,18,23H,7-10,14H2,1-4H3/t18-,23?/m1/s1.
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one?
1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 585.09 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3R)-1-methylsulfonylpyrrolidin-3-yl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 175756008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).