2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide

C27H30F2N6O4 — CID 154698847

IUPAC2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide
SMILESCCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)cc1OC(F)F
InChIInChI=1S/C27H30F2N6O4/c1-3-30-26(36)25-23(37-2)13-20(14-24(25)39-27(28)29)35-17-31-21-12-18(4-5-22(21)35)19-15-32-34(16-19)7-6-33-8-10-38-11-9-33/h4-5,12-17,27H,3,6-11H2,1-2H3,(H,30,36)
InChIKeyDMRSDXYRNDSJJK-UHFFFAOYSA-N
MW540.57 g/mol
LogP3.58
Rot. Bonds10

About 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide

2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide (PubChem CID 154698847) has the molecular formula C27H30F2N6O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide
PubChem CID154698847
Molecular FormulaC27H30F2N6O4
Molecular Weight540.57 g/mol
Exact Mass540.23
IUPAC Name2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide
SMILESCCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)cc1OC(F)F
InChIInChI=1S/C27H30F2N6O4/c1-3-30-26(36)25-23(37-2)13-20(14-24(25)39-27(28)29)35-17-31-21-12-18(4-5-22(21)35)19-15-32-34(16-19)7-6-33-8-10-38-11-9-33/h4-5,12-17,27H,3,6-11H2,1-2H3,(H,30,36)
InChIKeyDMRSDXYRNDSJJK-UHFFFAOYSA-N
XLogP3.58
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide?
The IUPAC name of 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide (CID 154698847) is 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide is CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCN5CCOCC5)c4)ccc32)cc1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide?
The InChIKey is DMRSDXYRNDSJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-3-30-26(36)25-23(37-2)13-20(14-24(25)39-27(28)29)35-17-31-21-12-18(4-5-22(21)35)19-15-32-34(16-19)7-6-33-8-10-38-11-9-33/h4-5,12-17,27H,3,6-11H2,1-2H3,(H,30,36).
What are the key properties of 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide?
2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide has a molecular weight of 540.57 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-1-yl]benzamide is sourced from PubChem (CID 154698847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).