tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

C18H21FN6O2S2 — CID 155599695

IUPACtert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2c(-c3nncs3)cnc3c2ccn3SF)C1
InChIInChI=1S/C18H21FN6O2S2/c1-18(2,3)27-17(26)23-11-6-10(7-11)22-14-12-4-5-25(29-19)15(12)20-8-13(14)16-24-21-9-28-16/h4-5,8-11H,6-7H2,1-3H3,(H,20,22)(H,23,26)
InChIKeyJLPSRZYDMKFIBM-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.40
Rot. Bonds5

About tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 155599695) has the molecular formula C18H21FN6O2S2 and a molecular weight of 436.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
PubChem CID155599695
Molecular FormulaC18H21FN6O2S2
Molecular Weight436.54 g/mol
Exact Mass436.12
IUPAC Nametert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(Nc2c(-c3nncs3)cnc3c2ccn3SF)C1
InChIInChI=1S/C18H21FN6O2S2/c1-18(2,3)27-17(26)23-11-6-10(7-11)22-14-12-4-5-25(29-19)15(12)20-8-13(14)16-24-21-9-28-16/h4-5,8-11H,6-7H2,1-3H3,(H,20,22)(H,23,26)
InChIKeyJLPSRZYDMKFIBM-UHFFFAOYSA-N
XLogP4.40
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate (CID 155599695) is tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(Nc2c(-c3nncs3)cnc3c2ccn3SF)C1.
What is the InChIKey of tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
The InChIKey is JLPSRZYDMKFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2S2/c1-18(2,3)27-17(26)23-11-6-10(7-11)22-14-12-4-5-25(29-19)15(12)20-8-13(14)16-24-21-9-28-16/h4-5,8-11H,6-7H2,1-3H3,(H,20,22)(H,23,26).
What are the key properties of tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate?
tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 436.54 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-fluorosulfanyl-5-(1,3,4-thiadiazol-2-yl)pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 155599695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).