3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C26H20F4N4O2S — CID 71002229

IUPAC3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3CCCc4cc(C(=O)O)c(F)cc43)s2)c1
InChIInChI=1S/C26H20F4N4O2S/c1-13-7-20(33-23(8-13)34-22-10-15(5-6-31-22)26(28,29)30)21-12-32-24(37-21)16-4-2-3-14-9-18(25(35)36)19(27)11-17(14)16/h5-12,16H,2-4H2,1H3,(H,35,36)(H,31,33,34)
InChIKeyWSFUNLVPHHLCIT-UHFFFAOYSA-N
MW528.53 g/mol
LogP6.98
Rot. Bonds5

About 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 71002229) has the molecular formula C26H20F4N4O2S and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID71002229
Molecular FormulaC26H20F4N4O2S
Molecular Weight528.53 g/mol
Exact Mass528.12
IUPAC Name3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3CCCc4cc(C(=O)O)c(F)cc43)s2)c1
InChIInChI=1S/C26H20F4N4O2S/c1-13-7-20(33-23(8-13)34-22-10-15(5-6-31-22)26(28,29)30)21-12-32-24(37-21)16-4-2-3-14-9-18(25(35)36)19(27)11-17(14)16/h5-12,16H,2-4H2,1H3,(H,35,36)(H,31,33,34)
InChIKeyWSFUNLVPHHLCIT-UHFFFAOYSA-N
XLogP6.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 71002229) is 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3CCCc4cc(C(=O)O)c(F)cc43)s2)c1.
What is the InChIKey of 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is WSFUNLVPHHLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O2S/c1-13-7-20(33-23(8-13)34-22-10-15(5-6-31-22)26(28,29)30)21-12-32-24(37-21)16-4-2-3-14-9-18(25(35)36)19(27)11-17(14)16/h5-12,16H,2-4H2,1H3,(H,35,36)(H,31,33,34).
What are the key properties of 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 528.53 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 71002229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).