3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

C24H18ClF3N4O3 — CID 172632714

IUPAC3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCC(F)(F)C4)nc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C24H18ClF3N4O3/c25-15-4-6-18-19(10-15)32(16-5-7-20(29-11-16)30-9-8-24(27,28)13-30)23(35)31(18)12-14-2-1-3-17(21(14)26)22(33)34/h1-7,10-11H,8-9,12-13H2,(H,33,34)
InChIKeyOFWYDMFVSJLEPA-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.57
Rot. Bonds5

About 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid

3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 172632714) has the molecular formula C24H18ClF3N4O3 and a molecular weight of 502.88 g/mol. Its IUPAC name is 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID172632714
Molecular FormulaC24H18ClF3N4O3
Molecular Weight502.88 g/mol
Exact Mass502.10
IUPAC Name3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCC(F)(F)C4)nc3)c3cc(Cl)ccc32)c1F
InChIInChI=1S/C24H18ClF3N4O3/c25-15-4-6-18-19(10-15)32(16-5-7-20(29-11-16)30-9-8-24(27,28)13-30)23(35)31(18)12-14-2-1-3-17(21(14)26)22(33)34/h1-7,10-11H,8-9,12-13H2,(H,33,34)
InChIKeyOFWYDMFVSJLEPA-UHFFFAOYSA-N
XLogP4.57
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid (CID 172632714) is 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(Cn2c(=O)n(-c3ccc(N4CCC(F)(F)C4)nc3)c3cc(Cl)ccc32)c1F.
What is the InChIKey of 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is OFWYDMFVSJLEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3/c25-15-4-6-18-19(10-15)32(16-5-7-20(29-11-16)30-9-8-24(27,28)13-30)23(35)31(18)12-14-2-1-3-17(21(14)26)22(33)34/h1-7,10-11H,8-9,12-13H2,(H,33,34).
What are the key properties of 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 502.88 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 172632714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).