4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol

C24H24ClFN4O — CID 86298798

IUPAC4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C24H24ClFN4O/c1-24(2,31)8-9-27-23-12-19(20(25)13-28-23)17-6-7-21-22(11-17)30(15-29-21)14-16-4-3-5-18(26)10-16/h3-7,10-13,15,31H,8-9,14H2,1-2H3,(H,27,28)
InChIKeyDMLVIHJALCKUFD-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.51
Rot. Bonds7

About 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol

4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol (PubChem CID 86298798) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol
PubChem CID86298798
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol
SMILESCC(C)(O)CCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1
InChIInChI=1S/C24H24ClFN4O/c1-24(2,31)8-9-27-23-12-19(20(25)13-28-23)17-6-7-21-22(11-17)30(15-29-21)14-16-4-3-5-18(26)10-16/h3-7,10-13,15,31H,8-9,14H2,1-2H3,(H,27,28)
InChIKeyDMLVIHJALCKUFD-UHFFFAOYSA-N
XLogP5.51
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The IUPAC name of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol (CID 86298798) is 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The canonical SMILES for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol is CC(C)(O)CCNc1cc(-c2ccc3ncn(Cc4cccc(F)c4)c3c2)c(Cl)cn1.
What is the InChIKey of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
The InChIKey is DMLVIHJALCKUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-24(2,31)8-9-27-23-12-19(20(25)13-28-23)17-6-7-21-22(11-17)30(15-29-21)14-16-4-3-5-18(26)10-16/h3-7,10-13,15,31H,8-9,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol?
4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol has a molecular weight of 438.93 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]amino]-2-methylbutan-2-ol is sourced from PubChem (CID 86298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).