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ARXQRVVEKOEUEV-UHFFFAOYSA-N

C22H21F2N5O3 — CID 154636435

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-4-25-21(30)20-18(31-3)8-15(9-19(20)32-22(23)24)29-12-26-16-7-13(5-6-17(16)29)14-10-27-28(2)11-14/h5-12,22H,4H2,1-3H3,(H,25,30)
InChIKeyARXQRVVEKOEUEV-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.79
Rot. Bonds7

About ARXQRVVEKOEUEV-UHFFFAOYSA-N

ARXQRVVEKOEUEV-UHFFFAOYSA-N (PubChem CID 154636435) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameARXQRVVEKOEUEV-UHFFFAOYSA-N
PubChem CID154636435
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide
SMILESCCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(F)F
InChIInChI=1S/C22H21F2N5O3/c1-4-25-21(30)20-18(31-3)8-15(9-19(20)32-22(23)24)29-12-26-16-7-13(5-6-17(16)29)14-10-27-28(2)11-14/h5-12,22H,4H2,1-3H3,(H,25,30)
InChIKeyARXQRVVEKOEUEV-UHFFFAOYSA-N
XLogP3.79
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ARXQRVVEKOEUEV-UHFFFAOYSA-N?
The IUPAC name of ARXQRVVEKOEUEV-UHFFFAOYSA-N (CID 154636435) is 2-(difluoromethoxy)-N-ethyl-6-methoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]benzamide.
What is the SMILES notation for ARXQRVVEKOEUEV-UHFFFAOYSA-N?
The canonical SMILES for ARXQRVVEKOEUEV-UHFFFAOYSA-N is CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC(F)F.
What is the InChIKey of ARXQRVVEKOEUEV-UHFFFAOYSA-N?
The InChIKey is ARXQRVVEKOEUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-4-25-21(30)20-18(31-3)8-15(9-19(20)32-22(23)24)29-12-26-16-7-13(5-6-17(16)29)14-10-27-28(2)11-14/h5-12,22H,4H2,1-3H3,(H,25,30).
What are the key properties of ARXQRVVEKOEUEV-UHFFFAOYSA-N?
ARXQRVVEKOEUEV-UHFFFAOYSA-N has a molecular weight of 441.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ARXQRVVEKOEUEV-UHFFFAOYSA-N is sourced from PubChem (CID 154636435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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