[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate

C18H14F2N4O2 — CID 97021613

IUPAC[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2[nH]ncc2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H14F2N4O2/c1-10(16-22-14-4-2-3-5-15(14)24(16)18(19)20)26-17(25)11-6-7-13-12(8-11)9-21-23-13/h2-10,18H,1H3,(H,21,23)/t10-/m0/s1
InChIKeyAWOZHHVRHBCMTR-JTQLQIEISA-N
MW356.33 g/mol
LogP4.23
Rot. Bonds4

About [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate

[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate (PubChem CID 97021613) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate.

Molecular Properties

Compound Name[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate
PubChem CID97021613
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2[nH]ncc2c1)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C18H14F2N4O2/c1-10(16-22-14-4-2-3-5-15(14)24(16)18(19)20)26-17(25)11-6-7-13-12(8-11)9-21-23-13/h2-10,18H,1H3,(H,21,23)/t10-/m0/s1
InChIKeyAWOZHHVRHBCMTR-JTQLQIEISA-N
XLogP4.23
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate?
The IUPAC name of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate (CID 97021613) is [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate.
What is the SMILES notation for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate?
The canonical SMILES for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate is C[C@H](OC(=O)c1ccc2[nH]ncc2c1)c1nc2ccccc2n1C(F)F.
What is the InChIKey of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate?
The InChIKey is AWOZHHVRHBCMTR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-10(16-22-14-4-2-3-5-15(14)24(16)18(19)20)26-17(25)11-6-7-13-12(8-11)9-21-23-13/h2-10,18H,1H3,(H,21,23)/t10-/m0/s1.
What are the key properties of [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate?
[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl] 1H-indazole-5-carboxylate is sourced from PubChem (CID 97021613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).