2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

C28H27N7O3 — CID 136508885

IUPAC2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1
InChIInChI=1S/C28H27N7O3/c1-18-4-7-20(8-5-18)38-28-21(3-2-10-29-28)27(36)33-24-16-30-34-25(24)26-31-22-9-6-19(15-23(22)32-26)17-35-11-13-37-14-12-35/h2-10,15-16H,11-14,17H2,1H3,(H,30,34)(H,31,32)(H,33,36)
InChIKeyGCQQUNAHZCPSOJ-UHFFFAOYSA-N
MW509.57 g/mol
LogP4.53
Rot. Bonds7

About 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide

2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 136508885) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID136508885
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC Name2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
SMILESCc1ccc(Oc2ncccc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1
InChIInChI=1S/C28H27N7O3/c1-18-4-7-20(8-5-18)38-28-21(3-2-10-29-28)27(36)33-24-16-30-34-25(24)26-31-22-9-6-19(15-23(22)32-26)17-35-11-13-37-14-12-35/h2-10,15-16H,11-14,17H2,1H3,(H,30,34)(H,31,32)(H,33,36)
InChIKeyGCQQUNAHZCPSOJ-UHFFFAOYSA-N
XLogP4.53
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide (CID 136508885) is 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is Cc1ccc(Oc2ncccc2C(=O)Nc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is GCQQUNAHZCPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-18-4-7-20(8-5-18)38-28-21(3-2-10-29-28)27(36)33-24-16-30-34-25(24)26-31-22-9-6-19(15-23(22)32-26)17-35-11-13-37-14-12-35/h2-10,15-16H,11-14,17H2,1H3,(H,30,34)(H,31,32)(H,33,36).
What are the key properties of 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide?
2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 136508885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).