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

C26H24F3N5O2S — CID 71002337

IUPAC4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid
SMILESCCC(N)(c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C26H24F3N5O2S/c1-4-25(30,18-6-5-16(23(35)36)11-15(18)3)24-32-13-20(37-24)19-9-14(2)10-22(33-19)34-21-12-17(7-8-31-21)26(27,28)29/h5-13H,4,30H2,1-3H3,(H,35,36)(H,31,33,34)
InChIKeyIASXRSZXMBBMGK-UHFFFAOYSA-N
MW527.57 g/mol
LogP6.29
Rot. Bonds7

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

4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid (PubChem CID 71002337) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid
PubChem CID71002337
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid
SMILESCCC(N)(c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1)c1ccc(C(=O)O)cc1C
InChIInChI=1S/C26H24F3N5O2S/c1-4-25(30,18-6-5-16(23(35)36)11-15(18)3)24-32-13-20(37-24)19-9-14(2)10-22(33-19)34-21-12-17(7-8-31-21)26(27,28)29/h5-13H,4,30H2,1-3H3,(H,35,36)(H,31,33,34)
InChIKeyIASXRSZXMBBMGK-UHFFFAOYSA-N
XLogP6.29
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid?
The IUPAC name of 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid (CID 71002337) is 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid is CCC(N)(c1ncc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)s1)c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid?
The InChIKey is IASXRSZXMBBMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-4-25(30,18-6-5-16(23(35)36)11-15(18)3)24-32-13-20(37-24)19-9-14(2)10-22(33-19)34-21-12-17(7-8-31-21)26(27,28)29/h5-13H,4,30H2,1-3H3,(H,35,36)(H,31,33,34).
What are the key properties of 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid?
4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid has a molecular weight of 527.57 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]propyl]-3-methylbenzoic acid is sourced from PubChem (CID 71002337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).