(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one

C27H28FN5O5S — CID 134457174

IUPAC(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
SMILESCOc1ncc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCS(=O)(=O)CC2)cc1F
InChIInChI=1S/C27H28FN5O5S/c1-15-25(16(2)38-31-15)17-4-5-22-21(12-17)30-26(33(22)18-8-10-39(35,36)11-9-18)23-6-7-24(34)32(23)19-13-20(28)27(37-3)29-14-19/h4-5,12-14,18,23H,6-11H2,1-3H3/t23-/m0/s1
InChIKeySUIWGWFEGZXURM-QHCPKHFHSA-N
MW553.62 g/mol
LogP4.47
Rot. Bonds5

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one (PubChem CID 134457174) has the molecular formula C27H28FN5O5S and a molecular weight of 553.62 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
PubChem CID134457174
Molecular FormulaC27H28FN5O5S
Molecular Weight553.62 g/mol
Exact Mass553.18
IUPAC Name(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one
SMILESCOc1ncc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCS(=O)(=O)CC2)cc1F
InChIInChI=1S/C27H28FN5O5S/c1-15-25(16(2)38-31-15)17-4-5-22-21(12-17)30-26(33(22)18-8-10-39(35,36)11-9-18)23-6-7-24(34)32(23)19-13-20(28)27(37-3)29-14-19/h4-5,12-14,18,23H,6-11H2,1-3H3/t23-/m0/s1
InChIKeySUIWGWFEGZXURM-QHCPKHFHSA-N
XLogP4.47
TPSA120.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one (CID 134457174) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one is COc1ncc(N2C(=O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCS(=O)(=O)CC2)cc1F.
What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?
The InChIKey is SUIWGWFEGZXURM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28FN5O5S/c1-15-25(16(2)38-31-15)17-4-5-22-21(12-17)30-26(33(22)18-8-10-39(35,36)11-9-18)23-6-7-24(34)32(23)19-13-20(28)27(37-3)29-14-19/h4-5,12-14,18,23H,6-11H2,1-3H3/t23-/m0/s1.
What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one?
(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one has a molecular weight of 553.62 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1,1-dioxothian-4-yl)benzimidazol-2-yl]-1-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolidin-2-one is sourced from PubChem (CID 134457174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).