3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid

C22H16FN3O2S — CID 22978154

IUPAC3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid
SMILESCn1nc(/C=C/c2ccccn2)c2ccc(Sc3c(F)cccc3C(=O)O)cc21
InChIInChI=1S/C22H16FN3O2S/c1-26-20-13-15(29-21-17(22(27)28)6-4-7-18(21)23)9-10-16(20)19(25-26)11-8-14-5-2-3-12-24-14/h2-13H,1H3,(H,27,28)/b11-8+
InChIKeyBFMSAWSSPJZAIO-DHZHZOJOSA-N
MW405.45 g/mol
LogP5.13
Rot. Bonds5

About 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid

3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid (PubChem CID 22978154) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid
PubChem CID22978154
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid
SMILESCn1nc(/C=C/c2ccccn2)c2ccc(Sc3c(F)cccc3C(=O)O)cc21
InChIInChI=1S/C22H16FN3O2S/c1-26-20-13-15(29-21-17(22(27)28)6-4-7-18(21)23)9-10-16(20)19(25-26)11-8-14-5-2-3-12-24-14/h2-13H,1H3,(H,27,28)/b11-8+
InChIKeyBFMSAWSSPJZAIO-DHZHZOJOSA-N
XLogP5.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid?
The IUPAC name of 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid (CID 22978154) is 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid.
What is the SMILES notation for 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid?
The canonical SMILES for 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid is Cn1nc(/C=C/c2ccccn2)c2ccc(Sc3c(F)cccc3C(=O)O)cc21.
What is the InChIKey of 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid?
The InChIKey is BFMSAWSSPJZAIO-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-26-20-13-15(29-21-17(22(27)28)6-4-7-18(21)23)9-10-16(20)19(25-26)11-8-14-5-2-3-12-24-14/h2-13H,1H3,(H,27,28)/b11-8+.
What are the key properties of 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid?
3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid has a molecular weight of 405.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[1-methyl-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzoic acid is sourced from PubChem (CID 22978154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).