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WSFAQYWGRLEQCQ-UHFFFAOYSA-N

C27H23F4N5O3 — CID 155729816

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3cc(F)c(-c4ccoc4)cc32)CC1
InChIInChI=1S/C27H23F4N5O3/c1-34-7-4-18(5-8-34)36-23-11-19(17-6-9-38-14-17)21(29)12-22(23)35(27(36)37)13-16-3-2-15(10-20(16)28)25-32-33-26(39-25)24(30)31/h2-3,6,9-12,14,18,24H,4-5,7-8,13H2,1H3
InChIKeyWSFAQYWGRLEQCQ-UHFFFAOYSA-N
MW541.51 g/mol
LogP5.64
Rot. Bonds6

About WSFAQYWGRLEQCQ-UHFFFAOYSA-N

WSFAQYWGRLEQCQ-UHFFFAOYSA-N (PubChem CID 155729816) has the molecular formula C27H23F4N5O3 and a molecular weight of 541.51 g/mol. Its IUPAC name is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

Compound NameWSFAQYWGRLEQCQ-UHFFFAOYSA-N
PubChem CID155729816
Molecular FormulaC27H23F4N5O3
Molecular Weight541.51 g/mol
Exact Mass541.17
IUPAC Name1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3cc(F)c(-c4ccoc4)cc32)CC1
InChIInChI=1S/C27H23F4N5O3/c1-34-7-4-18(5-8-34)36-23-11-19(17-6-9-38-14-17)21(29)12-22(23)35(27(36)37)13-16-3-2-15(10-20(16)28)25-32-33-26(39-25)24(30)31/h2-3,6,9-12,14,18,24H,4-5,7-8,13H2,1H3
InChIKeyWSFAQYWGRLEQCQ-UHFFFAOYSA-N
XLogP5.64
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.51
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of WSFAQYWGRLEQCQ-UHFFFAOYSA-N?
The IUPAC name of WSFAQYWGRLEQCQ-UHFFFAOYSA-N (CID 155729816) is 1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-6-fluoro-5-(furan-3-yl)-3-(1-methylpiperidin-4-yl)benzimidazol-2-one.
What is the SMILES notation for WSFAQYWGRLEQCQ-UHFFFAOYSA-N?
The canonical SMILES for WSFAQYWGRLEQCQ-UHFFFAOYSA-N is CN1CCC(n2c(=O)n(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)c3cc(F)c(-c4ccoc4)cc32)CC1.
What is the InChIKey of WSFAQYWGRLEQCQ-UHFFFAOYSA-N?
The InChIKey is WSFAQYWGRLEQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3/c1-34-7-4-18(5-8-34)36-23-11-19(17-6-9-38-14-17)21(29)12-22(23)35(27(36)37)13-16-3-2-15(10-20(16)28)25-32-33-26(39-25)24(30)31/h2-3,6,9-12,14,18,24H,4-5,7-8,13H2,1H3.
What are the key properties of WSFAQYWGRLEQCQ-UHFFFAOYSA-N?
WSFAQYWGRLEQCQ-UHFFFAOYSA-N has a molecular weight of 541.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for WSFAQYWGRLEQCQ-UHFFFAOYSA-N is sourced from PubChem (CID 155729816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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