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UFVLUUXGBXOCMA-UHFFFAOYSA-N

C29H27F2N7O3 — CID 155730077

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

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]-5-pyridin-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccc(-c3ccncc3)cc2n1C1CCN(C2COC2)CC1
InChIInChI=1S/C29H27F2N7O3/c30-26(31)28-35-34-27(41-28)20-1-3-21(33-14-20)15-37-24-4-2-19(18-5-9-32-10-6-18)13-25(24)38(29(37)39)22-7-11-36(12-8-22)23-16-40-17-23/h1-6,9-10,13-14,22-23,26H,7-8,11-12,15-17H2
InChIKeyUFVLUUXGBXOCMA-UHFFFAOYSA-N
MW559.58 g/mol
LogP4.33
Rot. Bonds7

About UFVLUUXGBXOCMA-UHFFFAOYSA-N

UFVLUUXGBXOCMA-UHFFFAOYSA-N (PubChem CID 155730077) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]-5-pyridin-4-ylbenzimidazol-2-one.

Molecular Properties

Compound NameUFVLUUXGBXOCMA-UHFFFAOYSA-N
PubChem CID155730077
Molecular FormulaC29H27F2N7O3
Molecular Weight559.58 g/mol
Exact Mass559.21
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]-5-pyridin-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccc(-c3ccncc3)cc2n1C1CCN(C2COC2)CC1
InChIInChI=1S/C29H27F2N7O3/c30-26(31)28-35-34-27(41-28)20-1-3-21(33-14-20)15-37-24-4-2-19(18-5-9-32-10-6-18)13-25(24)38(29(37)39)22-7-11-36(12-8-22)23-16-40-17-23/h1-6,9-10,13-14,22-23,26H,7-8,11-12,15-17H2
InChIKeyUFVLUUXGBXOCMA-UHFFFAOYSA-N
XLogP4.33
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of UFVLUUXGBXOCMA-UHFFFAOYSA-N?
The IUPAC name of UFVLUUXGBXOCMA-UHFFFAOYSA-N (CID 155730077) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3-[1-(oxetan-3-yl)piperidin-4-yl]-5-pyridin-4-ylbenzimidazol-2-one.
What is the SMILES notation for UFVLUUXGBXOCMA-UHFFFAOYSA-N?
The canonical SMILES for UFVLUUXGBXOCMA-UHFFFAOYSA-N is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2ccc(-c3ccncc3)cc2n1C1CCN(C2COC2)CC1.
What is the InChIKey of UFVLUUXGBXOCMA-UHFFFAOYSA-N?
The InChIKey is UFVLUUXGBXOCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c30-26(31)28-35-34-27(41-28)20-1-3-21(33-14-20)15-37-24-4-2-19(18-5-9-32-10-6-18)13-25(24)38(29(37)39)22-7-11-36(12-8-22)23-16-40-17-23/h1-6,9-10,13-14,22-23,26H,7-8,11-12,15-17H2.
What are the key properties of UFVLUUXGBXOCMA-UHFFFAOYSA-N?
UFVLUUXGBXOCMA-UHFFFAOYSA-N has a molecular weight of 559.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for UFVLUUXGBXOCMA-UHFFFAOYSA-N is sourced from PubChem (CID 155730077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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