tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

C23H21BrFN5O2 — CID 21068475

IUPACtert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12
InChIInChI=1S/C23H21BrFN5O2/c1-23(2,3)32-22(31)29(14-15-5-4-10-26-12-15)20-11-19(16-6-8-17(25)9-7-16)28-21-18(24)13-27-30(20)21/h4-13H,14H2,1-3H3
InChIKeyWJQLZJHPDYHNSS-UHFFFAOYSA-N
MW498.36 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate

tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 21068475) has the molecular formula C23H21BrFN5O2 and a molecular weight of 498.36 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID21068475
Molecular FormulaC23H21BrFN5O2
Molecular Weight498.36 g/mol
Exact Mass497.09
IUPAC Nametert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12
InChIInChI=1S/C23H21BrFN5O2/c1-23(2,3)32-22(31)29(14-15-5-4-10-26-12-15)20-11-19(16-6-8-17(25)9-7-16)28-21-18(24)13-27-30(20)21/h4-13H,14H2,1-3H3
InChIKeyWJQLZJHPDYHNSS-UHFFFAOYSA-N
XLogP5.63
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Riociguat
CID 11304743
Nelociguat
CID 11690019
3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160207
5-[5-Amino-2-[(3-fluoro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821433
3-Bromo-7-(4-fluorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 3638695
(R)-3-(6-(1-(4-fluorophenyl)propylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 45486142

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate (CID 21068475) is tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is CC(C)(C)OC(=O)N(Cc1cccnc1)c1cc(-c2ccc(F)cc2)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is WJQLZJHPDYHNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O2/c1-23(2,3)32-22(31)29(14-15-5-4-10-26-12-15)20-11-19(16-6-8-17(25)9-7-16)28-21-18(24)13-27-30(20)21/h4-13H,14H2,1-3H3.
What are the key properties of tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate?
tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 498.36 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 21068475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).