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

C25H22F3N5O2S — CID 58706473

IUPAC4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid
SMILESCN(c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22F3N5O2S/c1-24(2,16-9-7-15(8-10-16)22(34)35)33(3)23-30-14-19(36-23)18-5-4-6-20(31-18)32-21-13-17(11-12-29-21)25(26,27)28/h4-14H,1-3H3,(H,34,35)(H,29,31,32)
InChIKeyCXMSXGIRZDZDAH-UHFFFAOYSA-N
MW513.55 g/mol
LogP6.43
Rot. Bonds7

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

4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid (PubChem CID 58706473) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid
PubChem CID58706473
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid
SMILESCN(c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C(C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C25H22F3N5O2S/c1-24(2,16-9-7-15(8-10-16)22(34)35)33(3)23-30-14-19(36-23)18-5-4-6-20(31-18)32-21-13-17(11-12-29-21)25(26,27)28/h4-14H,1-3H3,(H,34,35)(H,29,31,32)
InChIKeyCXMSXGIRZDZDAH-UHFFFAOYSA-N
XLogP6.43
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid?
The IUPAC name of 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid (CID 58706473) is 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid.
What is the SMILES notation for 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid?
The canonical SMILES for 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid is CN(c1ncc(-c2cccc(Nc3cc(C(F)(F)F)ccn3)n2)s1)C(C)(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid?
The InChIKey is CXMSXGIRZDZDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-24(2,16-9-7-15(8-10-16)22(34)35)33(3)23-30-14-19(36-23)18-5-4-6-20(31-18)32-21-13-17(11-12-29-21)25(26,27)28/h4-14H,1-3H3,(H,34,35)(H,29,31,32).
What are the key properties of 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid?
4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid has a molecular weight of 513.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]amino]propan-2-yl]benzoic acid is sourced from PubChem (CID 58706473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).