3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide

C27H22N6O2 — CID 54586383

IUPAC3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H22N6O2/c1-17-5-2-9-24(30-17)26-22(18-10-11-23-19(13-18)7-4-12-29-23)15-33(32-26)16-25(34)31-21-8-3-6-20(14-21)27(28)35/h2-15H,16H2,1H3,(H2,28,35)(H,31,34)
InChIKeyINACEQVBTOQUCT-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.21
Rot. Bonds6

About 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide

3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide (PubChem CID 54586383) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide
PubChem CID54586383
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide
SMILESCc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1
InChIInChI=1S/C27H22N6O2/c1-17-5-2-9-24(30-17)26-22(18-10-11-23-19(13-18)7-4-12-29-23)15-33(32-26)16-25(34)31-21-8-3-6-20(14-21)27(28)35/h2-15H,16H2,1H3,(H2,28,35)(H,31,34)
InChIKeyINACEQVBTOQUCT-UHFFFAOYSA-N
XLogP4.21
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide?
The IUPAC name of 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide (CID 54586383) is 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide is Cc1cccc(-c2nn(CC(=O)Nc3cccc(C(N)=O)c3)cc2-c2ccc3ncccc3c2)n1.
What is the InChIKey of 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide?
The InChIKey is INACEQVBTOQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-17-5-2-9-24(30-17)26-22(18-10-11-23-19(13-18)7-4-12-29-23)15-33(32-26)16-25(34)31-21-8-3-6-20(14-21)27(28)35/h2-15H,16H2,1H3,(H2,28,35)(H,31,34).
What are the key properties of 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide?
3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide has a molecular weight of 462.51 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 54586383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).