3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide

C22H17F2N5O2 — CID 90689014

IUPAC3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C22H17F2N5O2/c1-31-21-15(22(30)27-12-14-11-25-8-9-26-14)4-7-19-20(21)18(28-29-19)6-3-13-2-5-16(23)17(24)10-13/h2-11H,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyCSIATYAVKXCEDF-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.74
Rot. Bonds6

About 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide

3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide (PubChem CID 90689014) has the molecular formula C22H17F2N5O2 and a molecular weight of 421.41 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
PubChem CID90689014
Molecular FormulaC22H17F2N5O2
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide
SMILESCOc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(F)c3)c12
InChIInChI=1S/C22H17F2N5O2/c1-31-21-15(22(30)27-12-14-11-25-8-9-26-14)4-7-19-20(21)18(28-29-19)6-3-13-2-5-16(23)17(24)10-13/h2-11H,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyCSIATYAVKXCEDF-UHFFFAOYSA-N
XLogP3.74
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 67107000
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CID 89971850
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CID 118735386
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CID 25124305
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CID 127031975
5-(4-methoxy-3-pyridinyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 127037292
N-(2-phenoxypropyl)-3-pyridin-4-yl-1H-indazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide (CID 90689014) is 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide is COc1c(C(=O)NCc2cnccn2)ccc2[nH]nc(C=Cc3ccc(F)c(F)c3)c12.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
The InChIKey is CSIATYAVKXCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O2/c1-31-21-15(22(30)27-12-14-11-25-8-9-26-14)4-7-19-20(21)18(28-29-19)6-3-13-2-5-16(23)17(24)10-13/h2-11H,12H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide?
3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)ethenyl]-4-methoxy-N-(pyrazin-2-ylmethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 90689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).