1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide

C21H22N8O2 — CID 11362093

IUPAC1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)N(C)C)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H22N8O2/c1-4-23-21(31)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)29-12-15(11-24-29)19(30)28(2)3/h5-12H,4H2,1-3H3,(H3,23,25,26,27,31)
InChIKeyWNAALLHUWJSWAW-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.65
Rot. Bonds5

About 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide

1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide (PubChem CID 11362093) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide
PubChem CID11362093
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC Name1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide
SMILESCCNC(=O)Nc1nc2c(-n3cc(C(=O)N(C)C)cn3)cc(-c3cccnc3)cc2[nH]1
InChIInChI=1S/C21H22N8O2/c1-4-23-21(31)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)29-12-15(11-24-29)19(30)28(2)3/h5-12H,4H2,1-3H3,(H3,23,25,26,27,31)
InChIKeyWNAALLHUWJSWAW-UHFFFAOYSA-N
XLogP2.65
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide (CID 11362093) is 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide is CCNC(=O)Nc1nc2c(-n3cc(C(=O)N(C)C)cn3)cc(-c3cccnc3)cc2[nH]1.
What is the InChIKey of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide?
The InChIKey is WNAALLHUWJSWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-4-23-21(31)27-20-25-16-8-14(13-6-5-7-22-10-13)9-17(18(16)26-20)29-12-15(11-24-29)19(30)28(2)3/h5-12H,4H2,1-3H3,(H3,23,25,26,27,31).
What are the key properties of 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide?
1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N,N-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 11362093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).