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

C26H22F3N7O2 — CID 155341670

IUPAC1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)cc2n1[C@H]1CCCNC1
InChIInChI=1S/C26H22F3N7O2/c27-20-11-21-22(10-19(20)15-5-8-30-9-6-15)36(18-2-1-7-31-13-18)26(37)35(21)14-17-4-3-16(12-32-17)24-33-34-25(38-24)23(28)29/h3-6,8-12,18,23,31H,1-2,7,13-14H2/t18-/m0/s1
InChIKeyHTSRURRPYFFRJB-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-4-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-4-ylbenzimidazol-2-one (PubChem CID 155341670) 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-4-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-4-ylbenzimidazol-2-one
PubChem CID155341670
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-4-ylbenzimidazol-2-one
SMILESO=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)cc2n1[C@H]1CCCNC1
InChIInChI=1S/C26H22F3N7O2/c27-20-11-21-22(10-19(20)15-5-8-30-9-6-15)36(18-2-1-7-31-13-18)26(37)35(21)14-17-4-3-16(12-32-17)24-33-34-25(38-24)23(28)29/h3-6,8-12,18,23,31H,1-2,7,13-14H2/t18-/m0/s1
InChIKeyHTSRURRPYFFRJB-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-4-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-4-ylbenzimidazol-2-one (CID 155341670) is 1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-6-fluoro-3-[(3S)-piperidin-3-yl]-5-pyridin-4-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-4-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-4-ylbenzimidazol-2-one is O=c1n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c2cc(F)c(-c3ccncc3)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-4-ylbenzimidazol-2-one?
The InChIKey is HTSRURRPYFFRJB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F3N7O2/c27-20-11-21-22(10-19(20)15-5-8-30-9-6-15)36(18-2-1-7-31-13-18)26(37)35(21)14-17-4-3-16(12-32-17)24-33-34-25(38-24)23(28)29/h3-6,8-12,18,23,31H,1-2,7,13-14H2/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-4-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-4-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-4-ylbenzimidazol-2-one is sourced from PubChem (CID 155341670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).