[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone

C26H27N7O2 — CID 50938620

IUPAC[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C26H27N7O2/c1-15-29-21-5-4-18(12-23(21)30-15)33-26(27)20(13-28-33)25(35)24-11-17-3-2-16(10-22(17)31-24)14-32-8-6-19(34)7-9-32/h2-5,10-13,19,31,34H,6-9,14,27H2,1H3,(H,29,30)
InChIKeyKUVWKWBBXWESBE-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.31
Rot. Bonds5

About [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone (PubChem CID 50938620) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone
PubChem CID50938620
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone
SMILESCc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)cc2[nH]1
InChIInChI=1S/C26H27N7O2/c1-15-29-21-5-4-18(12-23(21)30-15)33-26(27)20(13-28-33)25(35)24-11-17-3-2-16(10-22(17)31-24)14-32-8-6-19(34)7-9-32/h2-5,10-13,19,31,34H,6-9,14,27H2,1H3,(H,29,30)
InChIKeyKUVWKWBBXWESBE-UHFFFAOYSA-N
XLogP3.31
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone (CID 50938620) is [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone is Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccc(CN6CCC(O)CC6)cc5[nH]4)c3N)cc2[nH]1.
What is the InChIKey of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone?
The InChIKey is KUVWKWBBXWESBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-15-29-21-5-4-18(12-23(21)30-15)33-26(27)20(13-28-33)25(35)24-11-17-3-2-16(10-22(17)31-24)14-32-8-6-19(34)7-9-32/h2-5,10-13,19,31,34H,6-9,14,27H2,1H3,(H,29,30).
What are the key properties of [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone?
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone has a molecular weight of 469.55 g/mol, XLogP of 3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[(4-hydroxypiperidin-1-yl)methyl]-1H-indol-2-yl]methanone is sourced from PubChem (CID 50938620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).