2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide

C22H26N4O4 — CID 146038447

IUPAC2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide
SMILESCc1cc2cccc(C(=O)N[C@@H]3CCC[C@@H](NC(=O)Cc4c(C)[nH][nH]c4=O)C3)c2o1
InChIInChI=1S/C22H26N4O4/c1-12-9-14-5-3-8-17(20(14)30-12)21(28)24-16-7-4-6-15(10-16)23-19(27)11-18-13(2)25-26-22(18)29/h3,5,8-9,15-16H,4,6-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H2,25,26,29)/t15-,16-/m1/s1
InChIKeyMJPBMBSOAIGLQO-HZPDHXFCSA-N
MW410.47 g/mol
LogP2.47
Rot. Bonds5

About 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide

2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide (PubChem CID 146038447) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide
PubChem CID146038447
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide
SMILESCc1cc2cccc(C(=O)N[C@@H]3CCC[C@@H](NC(=O)Cc4c(C)[nH][nH]c4=O)C3)c2o1
InChIInChI=1S/C22H26N4O4/c1-12-9-14-5-3-8-17(20(14)30-12)21(28)24-16-7-4-6-15(10-16)23-19(27)11-18-13(2)25-26-22(18)29/h3,5,8-9,15-16H,4,6-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H2,25,26,29)/t15-,16-/m1/s1
InChIKeyMJPBMBSOAIGLQO-HZPDHXFCSA-N
XLogP2.47
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide?
The IUPAC name of 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide (CID 146038447) is 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide.
What is the SMILES notation for 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide?
The canonical SMILES for 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide is Cc1cc2cccc(C(=O)N[C@@H]3CCC[C@@H](NC(=O)Cc4c(C)[nH][nH]c4=O)C3)c2o1.
What is the InChIKey of 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide?
The InChIKey is MJPBMBSOAIGLQO-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-12-9-14-5-3-8-17(20(14)30-12)21(28)24-16-7-4-6-15(10-16)23-19(27)11-18-13(2)25-26-22(18)29/h3,5,8-9,15-16H,4,6-7,10-11H2,1-2H3,(H,23,27)(H,24,28)(H2,25,26,29)/t15-,16-/m1/s1.
What are the key properties of 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide?
2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R,3R)-3-[[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]amino]cyclohexyl]-1-benzofuran-7-carboxamide is sourced from PubChem (CID 146038447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).