1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C27H24FN3O2S — CID 44599024

IUPAC1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C27H24FN3O2S/c28-21-13-17(14-31-15-18(16-31)26(32)33)7-8-20(21)24-29-22-9-10-23(30-25(22)34-24)27(11-4-12-27)19-5-2-1-3-6-19/h1-3,5-10,13,18H,4,11-12,14-16H2,(H,32,33)
InChIKeyKVSCIJUANFKDHN-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.48
Rot. Bonds6

About 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 44599024) has the molecular formula C27H24FN3O2S and a molecular weight of 473.57 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID44599024
Molecular FormulaC27H24FN3O2S
Molecular Weight473.57 g/mol
Exact Mass473.16
IUPAC Name1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCC5)nc4s3)c(F)c2)C1
InChIInChI=1S/C27H24FN3O2S/c28-21-13-17(14-31-15-18(16-31)26(32)33)7-8-20(21)24-29-22-9-10-23(30-25(22)34-24)27(11-4-12-27)19-5-2-1-3-6-19/h1-3,5-10,13,18H,4,11-12,14-16H2,(H,32,33)
InChIKeyKVSCIJUANFKDHN-UHFFFAOYSA-N
XLogP5.48
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 44599024) is 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)CCC5)nc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is KVSCIJUANFKDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O2S/c28-21-13-17(14-31-15-18(16-31)26(32)33)7-8-20(21)24-29-22-9-10-23(30-25(22)34-24)27(11-4-12-27)19-5-2-1-3-6-19/h1-3,5-10,13,18H,4,11-12,14-16H2,(H,32,33).
What are the key properties of 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[5-(1-phenylcyclobutyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 44599024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).