N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H21FN4OS — CID 22978290

IUPACN-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCc1cccc(F)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H21FN4OS/c29-20-7-5-6-19(16-20)18-31-28(34)24-9-1-2-10-27(24)35-22-12-13-23-25(32-33-26(23)17-22)14-11-21-8-3-4-15-30-21/h1-17H,18H2,(H,31,34)(H,32,33)/b14-11+
InChIKeySZIKBPJKTWBVEC-SDNWHVSQSA-N
MW480.57 g/mol
LogP6.35
Rot. Bonds7

About N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978290) has the molecular formula C28H21FN4OS and a molecular weight of 480.57 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978290
Molecular FormulaC28H21FN4OS
Molecular Weight480.57 g/mol
Exact Mass480.14
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCc1cccc(F)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H21FN4OS/c29-20-7-5-6-19(16-20)18-31-28(34)24-9-1-2-10-27(24)35-22-12-13-23-25(32-33-26(23)17-22)14-11-21-8-3-4-15-30-21/h1-17H,18H2,(H,31,34)(H,32,33)/b14-11+
InChIKeySZIKBPJKTWBVEC-SDNWHVSQSA-N
XLogP6.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978290) is N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(NCc1cccc(F)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is SZIKBPJKTWBVEC-SDNWHVSQSA-N. The full InChI is InChI=1S/C28H21FN4OS/c29-20-7-5-6-19(16-20)18-31-28(34)24-9-1-2-10-27(24)35-22-12-13-23-25(32-33-26(23)17-22)14-11-21-8-3-4-15-30-21/h1-17H,18H2,(H,31,34)(H,32,33)/b14-11+.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 480.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).