2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid

C24H20F3N5O2S — CID 58706594

IUPAC2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid
SMILESCN(Cc1ccc(CC(=O)O)cc1)c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C24H20F3N5O2S/c1-32(14-16-7-5-15(6-8-16)11-22(33)34)23-29-13-19(35-23)18-3-2-4-20(30-18)31-21-12-17(9-10-28-21)24(25,26)27/h2-10,12-13H,11,14H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyBMCXRMCDGMOVEY-UHFFFAOYSA-N
MW499.52 g/mol
LogP5.63
Rot. Bonds8

About 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid

2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid (PubChem CID 58706594) has the molecular formula C24H20F3N5O2S and a molecular weight of 499.52 g/mol. Its IUPAC name is 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid
PubChem CID58706594
Molecular FormulaC24H20F3N5O2S
Molecular Weight499.52 g/mol
Exact Mass499.13
IUPAC Name2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid
SMILESCN(Cc1ccc(CC(=O)O)cc1)c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1
InChIInChI=1S/C24H20F3N5O2S/c1-32(14-16-7-5-15(6-8-16)11-22(33)34)23-29-13-19(35-23)18-3-2-4-20(30-18)31-21-12-17(9-10-28-21)24(25,26)27/h2-10,12-13H,11,14H2,1H3,(H,33,34)(H,28,30,31)
InChIKeyBMCXRMCDGMOVEY-UHFFFAOYSA-N
XLogP5.63
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid (CID 58706594) is 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid is CN(Cc1ccc(CC(=O)O)cc1)c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1.
What is the InChIKey of 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid?
The InChIKey is BMCXRMCDGMOVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O2S/c1-32(14-16-7-5-15(6-8-16)11-22(33)34)23-29-13-19(35-23)18-3-2-4-20(30-18)31-21-12-17(9-10-28-21)24(25,26)27/h2-10,12-13H,11,14H2,1H3,(H,33,34)(H,28,30,31).
What are the key properties of 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid?
2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid has a molecular weight of 499.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 58706594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).