2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid

C24H20F2N4O3S — CID 87418755

IUPAC2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid
SMILESCCC(Cc1csc(Nc2cc(Oc3c(F)cccc3F)c(-c3cccnc3)cn2)n1)C(=O)O
InChIInChI=1S/C24H20F2N4O3S/c1-2-14(23(31)32)9-16-13-34-24(29-16)30-21-10-20(33-22-18(25)6-3-7-19(22)26)17(12-28-21)15-5-4-8-27-11-15/h3-8,10-14H,2,9H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyNBCNJRRZOAIBGW-UHFFFAOYSA-N
MW482.51 g/mol
LogP6.07
Rot. Bonds9

About 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid

2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid (PubChem CID 87418755) has the molecular formula C24H20F2N4O3S and a molecular weight of 482.51 g/mol. Its IUPAC name is 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid
PubChem CID87418755
Molecular FormulaC24H20F2N4O3S
Molecular Weight482.51 g/mol
Exact Mass482.12
IUPAC Name2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid
SMILESCCC(Cc1csc(Nc2cc(Oc3c(F)cccc3F)c(-c3cccnc3)cn2)n1)C(=O)O
InChIInChI=1S/C24H20F2N4O3S/c1-2-14(23(31)32)9-16-13-34-24(29-16)30-21-10-20(33-22-18(25)6-3-7-19(22)26)17(12-28-21)15-5-4-8-27-11-15/h3-8,10-14H,2,9H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyNBCNJRRZOAIBGW-UHFFFAOYSA-N
XLogP6.07
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid?
The IUPAC name of 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid (CID 87418755) is 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid is CCC(Cc1csc(Nc2cc(Oc3c(F)cccc3F)c(-c3cccnc3)cn2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid?
The InChIKey is NBCNJRRZOAIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3S/c1-2-14(23(31)32)9-16-13-34-24(29-16)30-21-10-20(33-22-18(25)6-3-7-19(22)26)17(12-28-21)15-5-4-8-27-11-15/h3-8,10-14H,2,9H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid?
2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid has a molecular weight of 482.51 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2,6-difluorophenoxy)-5-pyridin-3-yl-2-pyridinyl]amino]-1,3-thiazol-4-yl]methyl]butanoic acid is sourced from PubChem (CID 87418755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).