6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid

C26H20FN5O2 — CID 166923514

IUPAC6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)O)cc3c2)n1
InChIInChI=1S/C26H20FN5O2/c1-15-5-4-8-22(30-15)25-24(31-23(32-25)14-29-21-7-3-2-6-19(21)27)16-9-10-20-17(11-16)12-18(13-28-20)26(33)34/h2-13,29H,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyAGHGOHWDHOIKSG-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.44
Rot. Bonds6

About 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid

6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid (PubChem CID 166923514) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid
PubChem CID166923514
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)O)cc3c2)n1
InChIInChI=1S/C26H20FN5O2/c1-15-5-4-8-22(30-15)25-24(31-23(32-25)14-29-21-7-3-2-6-19(21)27)16-9-10-20-17(11-16)12-18(13-28-20)26(33)34/h2-13,29H,14H2,1H3,(H,31,32)(H,33,34)
InChIKeyAGHGOHWDHOIKSG-UHFFFAOYSA-N
XLogP5.44
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid?
The IUPAC name of 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid (CID 166923514) is 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid?
The canonical SMILES for 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(C(=O)O)cc3c2)n1.
What is the InChIKey of 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid?
The InChIKey is AGHGOHWDHOIKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-15-5-4-8-22(30-15)25-24(31-23(32-25)14-29-21-7-3-2-6-19(21)27)16-9-10-20-17(11-16)12-18(13-28-20)26(33)34/h2-13,29H,14H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid?
6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid has a molecular weight of 453.48 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoline-3-carboxylic acid is sourced from PubChem (CID 166923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).