4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid

C22H17FN4O2S — CID 71159237

IUPAC4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-12-15-8-9-24-20(10-15)27-19-3-1-2-17(26-19)18-13-25-21(30-18)11-14-4-6-16(7-5-14)22(28)29/h1-10,13H,11-12H2,(H,28,29)(H,24,26,27)
InChIKeyNDPLDHSBJCHQEF-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.10
Rot. Bonds7

About 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid

4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid (PubChem CID 71159237) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid
PubChem CID71159237
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)cc1
InChIInChI=1S/C22H17FN4O2S/c23-12-15-8-9-24-20(10-15)27-19-3-1-2-17(26-19)18-13-25-21(30-18)11-14-4-6-16(7-5-14)22(28)29/h1-10,13H,11-12H2,(H,28,29)(H,24,26,27)
InChIKeyNDPLDHSBJCHQEF-UHFFFAOYSA-N
XLogP5.10
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid (CID 71159237) is 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ncc(-c3cccc(Nc4cc(CF)ccn4)n3)s2)cc1.
What is the InChIKey of 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
The InChIKey is NDPLDHSBJCHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c23-12-15-8-9-24-20(10-15)27-19-3-1-2-17(26-19)18-13-25-21(30-18)11-14-4-6-16(7-5-14)22(28)29/h1-10,13H,11-12H2,(H,28,29)(H,24,26,27).
What are the key properties of 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid?
4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid has a molecular weight of 420.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-[[4-(fluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 71159237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).