4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide

C31H28N6O3 — CID 71457554

IUPAC4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)nc2)n1
InChIInChI=1S/C31H28N6O3/c1-4-23-15-27(28-13-5-19(2)40-28)37(35-23)24-11-12-26-25(16-24)34-31(22-9-7-21(8-10-22)30(32)38)36(26)18-20-6-14-29(39-3)33-17-20/h5-17H,4,18H2,1-3H3,(H2,32,38)
InChIKeyWDPOELJNUAUXKC-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.57
Rot. Bonds8

About 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide

4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide (PubChem CID 71457554) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide
PubChem CID71457554
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)nc2)n1
InChIInChI=1S/C31H28N6O3/c1-4-23-15-27(28-13-5-19(2)40-28)37(35-23)24-11-12-26-25(16-24)34-31(22-9-7-21(8-10-22)30(32)38)36(26)18-20-6-14-29(39-3)33-17-20/h5-17H,4,18H2,1-3H3,(H2,32,38)
InChIKeyWDPOELJNUAUXKC-UHFFFAOYSA-N
XLogP5.57
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide (CID 71457554) is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide is CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(OC)nc2)n1.
What is the InChIKey of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide?
The InChIKey is WDPOELJNUAUXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O3/c1-4-23-15-27(28-13-5-19(2)40-28)37(35-23)24-11-12-26-25(16-24)34-31(22-9-7-21(8-10-22)30(32)38)36(26)18-20-6-14-29(39-3)33-17-20/h5-17H,4,18H2,1-3H3,(H2,32,38).
What are the key properties of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide?
4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide has a molecular weight of 532.60 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-methoxy-3-pyridinyl)methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71457554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).