1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one

C26H22F3N7O2 — CID 155341683

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3cccnc3)cc2n1[C@H]1CCCNC1
InChIInChI=1S/C26H22F3N7O2/c27-20-10-21-22(9-19(20)15-3-1-7-30-11-15)36(18-4-2-8-31-13-18)26(37)35(21)14-17-6-5-16(12-32-17)24-33-34-25(38-24)23(28)29/h1,3,5-7,9-12,18,23,31H,2,4,8,13-14H2/t18-/m0/s1
InChIKeyWVPKSKKYQLSZKT-SFHVURJKSA-N
MW521.50 g/mol
LogP4.36
Rot. Bonds6

About 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one

1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one (PubChem CID 155341683) has the molecular formula C26H22F3N7O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one
PubChem CID155341683
Molecular FormulaC26H22F3N7O2
Molecular Weight521.50 g/mol
Exact Mass521.18
IUPAC Name1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3cccnc3)cc2n1[C@H]1CCCNC1
InChIInChI=1S/C26H22F3N7O2/c27-20-10-21-22(9-19(20)15-3-1-7-30-11-15)36(18-4-2-8-31-13-18)26(37)35(21)14-17-6-5-16(12-32-17)24-33-34-25(38-24)23(28)29/h1,3,5-7,9-12,18,23,31H,2,4,8,13-14H2/t18-/m0/s1
InChIKeyWVPKSKKYQLSZKT-SFHVURJKSA-N
XLogP4.36
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one (CID 155341683) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3cccnc3)cc2n1[C@H]1CCCNC1.
What is the InChIKey of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one?
The InChIKey is WVPKSKKYQLSZKT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c27-20-10-21-22(9-19(20)15-3-1-7-30-11-15)36(18-4-2-8-31-13-18)26(37)35(21)14-17-6-5-16(12-32-17)24-33-34-25(38-24)23(28)29/h1,3,5-7,9-12,18,23,31H,2,4,8,13-14H2/t18-/m0/s1.
What are the key properties of 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one?
1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one has a molecular weight of 521.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-3-ylbenzimidazol-2-one is sourced from PubChem (CID 155341683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).