2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

C27H33N7O2 — CID 15978858

IUPAC2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide
SMILESCc1[nH]nc(C2Nc3ccc(C(=O)NCC(C)c4ccccc4)cc3N2)c1C(=O)NC1CCNCC1
InChIInChI=1S/C27H33N7O2/c1-16(18-6-4-3-5-7-18)15-29-26(35)19-8-9-21-22(14-19)32-25(31-21)24-23(17(2)33-34-24)27(36)30-20-10-12-28-13-11-20/h3-9,14,16,20,25,28,31-32H,10-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeyXWASCPPPZFVFGW-UHFFFAOYSA-N
MW487.61 g/mol
LogP3.27
Rot. Bonds7

About 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide (PubChem CID 15978858) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide
PubChem CID15978858
Molecular FormulaC27H33N7O2
Molecular Weight487.61 g/mol
Exact Mass487.27
IUPAC Name2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide
SMILESCc1[nH]nc(C2Nc3ccc(C(=O)NCC(C)c4ccccc4)cc3N2)c1C(=O)NC1CCNCC1
InChIInChI=1S/C27H33N7O2/c1-16(18-6-4-3-5-7-18)15-29-26(35)19-8-9-21-22(14-19)32-25(31-21)24-23(17(2)33-34-24)27(36)30-20-10-12-28-13-11-20/h3-9,14,16,20,25,28,31-32H,10-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34)
InChIKeyXWASCPPPZFVFGW-UHFFFAOYSA-N
XLogP3.27
TPSA122.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 53.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide (CID 15978858) is 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide is Cc1[nH]nc(C2Nc3ccc(C(=O)NCC(C)c4ccccc4)cc3N2)c1C(=O)NC1CCNCC1.
What is the InChIKey of 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide?
The InChIKey is XWASCPPPZFVFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-16(18-6-4-3-5-7-18)15-29-26(35)19-8-9-21-22(14-19)32-25(31-21)24-23(17(2)33-34-24)27(36)30-20-10-12-28-13-11-20/h3-9,14,16,20,25,28,31-32H,10-13,15H2,1-2H3,(H,29,35)(H,30,36)(H,33,34).
What are the key properties of 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide?
2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 3.27, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(piperidin-4-ylcarbamoyl)-1H-pyrazol-3-yl]-N-(2-phenylpropyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 15978858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).