tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C18H21ClF2N4O3 — CID 158930355

IUPACtert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC(F)(F)C3)cnn12
InChIInChI=1S/C18H21ClF2N4O3/c1-17(2,3)28-16(27)24(4)14-6-13(19)23-15-11(9-22-25(14)15)12(26)5-10-7-18(20,21)8-10/h6,9-10H,5,7-8H2,1-4H3
InChIKeyKCIKNDYKMVPXPZ-UHFFFAOYSA-N
MW414.84 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 158930355) has the molecular formula C18H21ClF2N4O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID158930355
Molecular FormulaC18H21ClF2N4O3
Molecular Weight414.84 g/mol
Exact Mass414.13
IUPAC Nametert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC(F)(F)C3)cnn12
InChIInChI=1S/C18H21ClF2N4O3/c1-17(2,3)28-16(27)24(4)14-6-13(19)23-15-11(9-22-25(14)15)12(26)5-10-7-18(20,21)8-10/h6,9-10H,5,7-8H2,1-4H3
InChIKeyKCIKNDYKMVPXPZ-UHFFFAOYSA-N
XLogP4.37
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 158930355) is tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)CC3CC(F)(F)C3)cnn12.
What is the InChIKey of tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is KCIKNDYKMVPXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF2N4O3/c1-17(2,3)28-16(27)24(4)14-6-13(19)23-15-11(9-22-25(14)15)12(26)5-10-7-18(20,21)8-10/h6,9-10H,5,7-8H2,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 414.84 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 158930355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).