3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile

C17H13ClFN5 — CID 155104328

IUPAC3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C17H13ClFN5/c18-15-7-16(22-13-5-10(8-20)4-12(19)6-13)24-17(23-15)14(9-21-24)11-2-1-3-11/h4-7,9,11,22H,1-3H2
InChIKeyARKXXEDUNGNFSB-UHFFFAOYSA-N
MW341.78 g/mol
LogP4.40
Rot. Bonds3

About 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile

3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile (PubChem CID 155104328) has the molecular formula C17H13ClFN5 and a molecular weight of 341.78 g/mol. Its IUPAC name is 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile
PubChem CID155104328
Molecular FormulaC17H13ClFN5
Molecular Weight341.78 g/mol
Exact Mass341.08
IUPAC Name3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CCC4)cnn23)c1
InChIInChI=1S/C17H13ClFN5/c18-15-7-16(22-13-5-10(8-20)4-12(19)6-13)24-17(23-15)14(9-21-24)11-2-1-3-11/h4-7,9,11,22H,1-3H2
InChIKeyARKXXEDUNGNFSB-UHFFFAOYSA-N
XLogP4.40
TPSA66.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3-cyano-5-fluorophenyl)carbamate
CID 155104341
3-[[3-cyclopropyl-5-[[(3S,4S)-3-hydroxypiperidin-4-yl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-fluorobenzonitrile
CID 155104333
5,7-dichloro-3-cyclobutylpyrazolo[1,5-a]pyrimidine
CID 155104261
3-cyclobutyl-7-N-(3-fluorophenyl)-5-N-methylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155693877
3-cyclobutyl-N-(3-fluoro-5-methylphenyl)-5-piperidin-3-yloxypyrazolo[1,5-a]pyrimidin-7-amine
CID 155104215
3-cyclobutyl-7-N-(3-fluoro-5-methylphenyl)-5-N-[[(3S)-piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 155104200
4-[(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfinamide
CID 142946934
(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl) N-(3,5-difluorophenyl)carbamate
CID 155104394
3-[[3-cyclopropyl-5-[(3-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-5-methylbenzonitrile
CID 155104291
[3-cyclopropyl-7-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-5-yl] hypofluorite;piperidine
CID 177341055
3-[[3-cyclopropyl-5-[(1-hydroxypiperidin-4-yl)methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]benzonitrile
CID 155104170
3-fluoro-5-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 102815375

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile?
The IUPAC name of 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile (CID 155104328) is 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Nc2cc(Cl)nc3c(C4CCC4)cnn23)c1.
What is the InChIKey of 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile?
The InChIKey is ARKXXEDUNGNFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN5/c18-15-7-16(22-13-5-10(8-20)4-12(19)6-13)24-17(23-15)14(9-21-24)11-2-1-3-11/h4-7,9,11,22H,1-3H2.
What are the key properties of 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile?
3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile has a molecular weight of 341.78 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-cyclobutylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 155104328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).