3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline

C21H16F2N4 — CID 156734106

IUPAC3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline
SMILESFc1cc(F)cc(NCc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C21H16F2N4/c22-15-10-16(23)12-18(11-15)25-13-14-4-6-20-19(9-14)21(27-26-20)7-5-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b7-5+
InChIKeyRMCCHANPQRKRIO-FNORWQNLSA-N
MW362.38 g/mol
LogP5.02
Rot. Bonds5

About 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline

3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline (PubChem CID 156734106) has the molecular formula C21H16F2N4 and a molecular weight of 362.38 g/mol. Its IUPAC name is 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline
PubChem CID156734106
Molecular FormulaC21H16F2N4
Molecular Weight362.38 g/mol
Exact Mass362.13
IUPAC Name3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline
SMILESFc1cc(F)cc(NCc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1
InChIInChI=1S/C21H16F2N4/c22-15-10-16(23)12-18(11-15)25-13-14-4-6-20-19(9-14)21(27-26-20)7-5-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b7-5+
InChIKeyRMCCHANPQRKRIO-FNORWQNLSA-N
XLogP5.02
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.38
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline?
The IUPAC name of 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline (CID 156734106) is 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline.
What is the SMILES notation for 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline?
The canonical SMILES for 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline is Fc1cc(F)cc(NCc2ccc3n[nH]c(/C=C/c4ccccn4)c3c2)c1.
What is the InChIKey of 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline?
The InChIKey is RMCCHANPQRKRIO-FNORWQNLSA-N. The full InChI is InChI=1S/C21H16F2N4/c22-15-10-16(23)12-18(11-15)25-13-14-4-6-20-19(9-14)21(27-26-20)7-5-17-3-1-2-8-24-17/h1-12,25H,13H2,(H,26,27)/b7-5+.
What are the key properties of 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline?
3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline has a molecular weight of 362.38 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[[3-[(E)-2-pyridin-2-ylethenyl]-2H-indazol-5-yl]methyl]aniline is sourced from PubChem (CID 156734106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).