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XTGPGEBXJMJLTM-UHFFFAOYSA-N

C27H26F2N6O3 — CID 155729522

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

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCc1ccc(-c2ccc3c(c2)n(Cc2ccc(-c4nnc(C(F)F)o4)cn2)c(=O)n3C2CCN(C)CC2)o1
InChIInChI=1S/C27H26F2N6O3/c1-16-3-8-23(37-16)17-5-7-21-22(13-17)34(27(36)35(21)20-9-11-33(2)12-10-20)15-19-6-4-18(14-30-19)25-31-32-26(38-25)24(28)29/h3-8,13-14,20,24H,9-12,15H2,1-2H3
InChIKeyXTGPGEBXJMJLTM-UHFFFAOYSA-N
MW520.54 g/mol
LogP5.07
Rot. Bonds6

About XTGPGEBXJMJLTM-UHFFFAOYSA-N

XTGPGEBXJMJLTM-UHFFFAOYSA-N (PubChem CID 155729522) has the molecular formula C27H26F2N6O3 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one.

Molecular Properties

Compound NameXTGPGEBXJMJLTM-UHFFFAOYSA-N
PubChem CID155729522
Molecular FormulaC27H26F2N6O3
Molecular Weight520.54 g/mol
Exact Mass520.20
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one
SMILESCc1ccc(-c2ccc3c(c2)n(Cc2ccc(-c4nnc(C(F)F)o4)cn2)c(=O)n3C2CCN(C)CC2)o1
InChIInChI=1S/C27H26F2N6O3/c1-16-3-8-23(37-16)17-5-7-21-22(13-17)34(27(36)35(21)20-9-11-33(2)12-10-20)15-19-6-4-18(14-30-19)25-31-32-26(38-25)24(28)29/h3-8,13-14,20,24H,9-12,15H2,1-2H3
InChIKeyXTGPGEBXJMJLTM-UHFFFAOYSA-N
XLogP5.07
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of XTGPGEBXJMJLTM-UHFFFAOYSA-N?
The IUPAC name of XTGPGEBXJMJLTM-UHFFFAOYSA-N (CID 155729522) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-(5-methylfuran-2-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-one.
What is the SMILES notation for XTGPGEBXJMJLTM-UHFFFAOYSA-N?
The canonical SMILES for XTGPGEBXJMJLTM-UHFFFAOYSA-N is Cc1ccc(-c2ccc3c(c2)n(Cc2ccc(-c4nnc(C(F)F)o4)cn2)c(=O)n3C2CCN(C)CC2)o1.
What is the InChIKey of XTGPGEBXJMJLTM-UHFFFAOYSA-N?
The InChIKey is XTGPGEBXJMJLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3/c1-16-3-8-23(37-16)17-5-7-21-22(13-17)34(27(36)35(21)20-9-11-33(2)12-10-20)15-19-6-4-18(14-30-19)25-31-32-26(38-25)24(28)29/h3-8,13-14,20,24H,9-12,15H2,1-2H3.
What are the key properties of XTGPGEBXJMJLTM-UHFFFAOYSA-N?
XTGPGEBXJMJLTM-UHFFFAOYSA-N has a molecular weight of 520.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for XTGPGEBXJMJLTM-UHFFFAOYSA-N is sourced from PubChem (CID 155729522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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