1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

C21H16ClFN4O2S — CID 152906236

IUPAC1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCOc1ncc(CC(=O)Cc2cnc3sc(C)nc3c2-c2ccncc2F)cc1Cl
InChIInChI=1S/C21H16ClFN4O2S/c1-11-27-19-18(15-3-4-24-10-17(15)23)13(9-26-21(19)30-11)7-14(28)5-12-6-16(22)20(29-2)25-8-12/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyUGHNHMYFCGOGHI-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.61
Rot. Bonds6

About 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (PubChem CID 152906236) has the molecular formula C21H16ClFN4O2S and a molecular weight of 442.90 g/mol. Its IUPAC name is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
PubChem CID152906236
Molecular FormulaC21H16ClFN4O2S
Molecular Weight442.90 g/mol
Exact Mass442.07
IUPAC Name1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCOc1ncc(CC(=O)Cc2cnc3sc(C)nc3c2-c2ccncc2F)cc1Cl
InChIInChI=1S/C21H16ClFN4O2S/c1-11-27-19-18(15-3-4-24-10-17(15)23)13(9-26-21(19)30-11)7-14(28)5-12-6-16(22)20(29-2)25-8-12/h3-4,6,8-10H,5,7H2,1-2H3
InChIKeyUGHNHMYFCGOGHI-UHFFFAOYSA-N
XLogP4.61
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (CID 152906236) is 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is COc1ncc(CC(=O)Cc2cnc3sc(C)nc3c2-c2ccncc2F)cc1Cl.
What is the InChIKey of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The InChIKey is UGHNHMYFCGOGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2S/c1-11-27-19-18(15-3-4-24-10-17(15)23)13(9-26-21(19)30-11)7-14(28)5-12-6-16(22)20(29-2)25-8-12/h3-4,6,8-10H,5,7H2,1-2H3.
What are the key properties of 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one has a molecular weight of 442.90 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-6-methoxy-3-pyridinyl)-3-[7-(3-fluoro-4-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 152906236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).