ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C18H14F2N4O3S — CID 59986457

IUPACethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1
InChIInChI=1S/C18H14F2N4O3S/c1-2-27-17(26)9-6-7-12(22-8-9)23-18-24-16(21)15(28-18)14(25)13-10(19)4-3-5-11(13)20/h3-8H,2,21H2,1H3,(H,22,23,24)
InChIKeySECMEHIHYYSHAL-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.55
Rot. Bonds6

About ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 59986457) has the molecular formula C18H14F2N4O3S and a molecular weight of 404.40 g/mol. Its IUPAC name is ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID59986457
Molecular FormulaC18H14F2N4O3S
Molecular Weight404.40 g/mol
Exact Mass404.08
IUPAC Nameethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1
InChIInChI=1S/C18H14F2N4O3S/c1-2-27-17(26)9-6-7-12(22-8-9)23-18-24-16(21)15(28-18)14(25)13-10(19)4-3-5-11(13)20/h3-8H,2,21H2,1H3,(H,22,23,24)
InChIKeySECMEHIHYYSHAL-UHFFFAOYSA-N
XLogP3.55
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 59986457) is ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)nc1.
What is the InChIKey of ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is SECMEHIHYYSHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O3S/c1-2-27-17(26)9-6-7-12(22-8-9)23-18-24-16(21)15(28-18)14(25)13-10(19)4-3-5-11(13)20/h3-8H,2,21H2,1H3,(H,22,23,24).
What are the key properties of ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 404.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59986457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).