1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate

C22H21F2N5O2 — CID 134026058

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)OC(C)c3nc4ccccc4n3C(F)F)c12
InChIInChI=1S/C22H21F2N5O2/c1-11-18-14(10-16(13-8-9-13)26-20(18)28(3)27-11)21(30)31-12(2)19-25-15-6-4-5-7-17(15)29(19)22(23)24/h4-7,10,12-13,22H,8-9H2,1-3H3
InChIKeyVBEQUCXXWNFLCP-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.82
Rot. Bonds5

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 134026058) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID134026058
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1nn(C)c2nc(C3CC3)cc(C(=O)OC(C)c3nc4ccccc4n3C(F)F)c12
InChIInChI=1S/C22H21F2N5O2/c1-11-18-14(10-16(13-8-9-13)26-20(18)28(3)27-11)21(30)31-12(2)19-25-15-6-4-5-7-17(15)29(19)22(23)24/h4-7,10,12-13,22H,8-9H2,1-3H3
InChIKeyVBEQUCXXWNFLCP-UHFFFAOYSA-N
XLogP4.82
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate (CID 134026058) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate is Cc1nn(C)c2nc(C3CC3)cc(C(=O)OC(C)c3nc4ccccc4n3C(F)F)c12.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is VBEQUCXXWNFLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c1-11-18-14(10-16(13-8-9-13)26-20(18)28(3)27-11)21(30)31-12(2)19-25-15-6-4-5-7-17(15)29(19)22(23)24/h4-7,10,12-13,22H,8-9H2,1-3H3.
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 134026058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).