5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H13Cl2F2N5 — CID 58630289

IUPAC5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(N3CCC(F)CC3)c(-c3c(F)cccc3Cl)c(Cl)nc12
InChIInChI=1S/C18H13Cl2F2N5/c19-12-2-1-3-13(22)14(12)15-16(20)25-17-10(8-23)9-24-27(17)18(15)26-6-4-11(21)5-7-26/h1-3,9,11H,4-7H2
InChIKeyZKJKJRKDALKDBA-UHFFFAOYSA-N
MW408.24 g/mol
LogP4.65
Rot. Bonds2

About 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 58630289) has the molecular formula C18H13Cl2F2N5 and a molecular weight of 408.24 g/mol. Its IUPAC name is 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID58630289
Molecular FormulaC18H13Cl2F2N5
Molecular Weight408.24 g/mol
Exact Mass407.05
IUPAC Name5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESN#Cc1cnn2c(N3CCC(F)CC3)c(-c3c(F)cccc3Cl)c(Cl)nc12
InChIInChI=1S/C18H13Cl2F2N5/c19-12-2-1-3-13(22)14(12)15-16(20)25-17-10(8-23)9-24-27(17)18(15)26-6-4-11(21)5-7-26/h1-3,9,11H,4-7H2
InChIKeyZKJKJRKDALKDBA-UHFFFAOYSA-N
XLogP4.65
TPSA57.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 58630289) is 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is N#Cc1cnn2c(N3CCC(F)CC3)c(-c3c(F)cccc3Cl)c(Cl)nc12.
What is the InChIKey of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZKJKJRKDALKDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N5/c19-12-2-1-3-13(22)14(12)15-16(20)25-17-10(8-23)9-24-27(17)18(15)26-6-4-11(21)5-7-26/h1-3,9,11H,4-7H2.
What are the key properties of 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 408.24 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 58630289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).