N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide

C26H19ClFN5O — CID 166537905

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cn1
InChIInChI=1S/C26H19ClFN5O/c27-21-7-17(8-22(28)10-21)15-33(25-6-5-19(13-31-25)24-14-30-16-32-24)26(34)9-20-12-29-11-18-3-1-2-4-23(18)20/h1-8,10-14,16H,9,15H2,(H,30,32)
InChIKeyRWGKPGJMMQYRIZ-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.59
Rot. Bonds6

About N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide

N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide (PubChem CID 166537905) has the molecular formula C26H19ClFN5O and a molecular weight of 471.92 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide
PubChem CID166537905
Molecular FormulaC26H19ClFN5O
Molecular Weight471.92 g/mol
Exact Mass471.13
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide
SMILESO=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cn1
InChIInChI=1S/C26H19ClFN5O/c27-21-7-17(8-22(28)10-21)15-33(25-6-5-19(13-31-25)24-14-30-16-32-24)26(34)9-20-12-29-11-18-3-1-2-4-23(18)20/h1-8,10-14,16H,9,15H2,(H,30,32)
InChIKeyRWGKPGJMMQYRIZ-UHFFFAOYSA-N
XLogP5.59
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10270424
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CID 9924758
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CID 10222417
CID 10222417
CID 24829560
CID 24829560
CID 44157819
CID 44157819
CID 52944982
CID 52944982
CID 71456627
CID 71456627
CID 71462027
CID 71462027
CID 71462028
CID 71462028
CID 162687680
CID 162687680

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide (CID 166537905) is N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide is O=C(Cc1cncc2ccccc12)N(Cc1cc(F)cc(Cl)c1)c1ccc(-c2cnc[nH]2)cn1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide?
The InChIKey is RWGKPGJMMQYRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O/c27-21-7-17(8-22(28)10-21)15-33(25-6-5-19(13-31-25)24-14-30-16-32-24)26(34)9-20-12-29-11-18-3-1-2-4-23(18)20/h1-8,10-14,16H,9,15H2,(H,30,32).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide?
N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide has a molecular weight of 471.92 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-N-[5-(1H-imidazol-5-yl)-2-pyridinyl]-2-isoquinolin-4-ylacetamide is sourced from PubChem (CID 166537905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).