methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate

C20H15F2N5O2S — CID 87813422

IUPACmethyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(NCc4ccc(F)c(F)c4)nc3s2)nc1
InChIInChI=1S/C20H15F2N5O2S/c1-29-19(28)12-3-6-17(24-10-12)27-20-25-15-5-7-16(26-18(15)30-20)23-9-11-2-4-13(21)14(22)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyAYEBGXAPLYSDQQ-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.51
Rot. Bonds6

About methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate

methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate (PubChem CID 87813422) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
PubChem CID87813422
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC Namemethyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(Nc2nc3ccc(NCc4ccc(F)c(F)c4)nc3s2)nc1
InChIInChI=1S/C20H15F2N5O2S/c1-29-19(28)12-3-6-17(24-10-12)27-20-25-15-5-7-16(26-18(15)30-20)23-9-11-2-4-13(21)14(22)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyAYEBGXAPLYSDQQ-UHFFFAOYSA-N
XLogP4.51
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate (CID 87813422) is methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(Nc2nc3ccc(NCc4ccc(F)c(F)c4)nc3s2)nc1.
What is the InChIKey of methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is AYEBGXAPLYSDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-29-19(28)12-3-6-17(24-10-12)27-20-25-15-5-7-16(26-18(15)30-20)23-9-11-2-4-13(21)14(22)8-11/h2-8,10H,9H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate?
methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 427.44 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-[(3,4-difluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 87813422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).