6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C27H27F3N6O2S — CID 71115863

IUPAC6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2CC3CCC(C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27F3N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3
InChIKeyLVCKGELVADYUDA-UHFFFAOYSA-N
MW556.61 g/mol
LogP4.72
Rot. Bonds5

About 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine

6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 71115863) has the molecular formula C27H27F3N6O2S and a molecular weight of 556.61 g/mol. Its IUPAC name is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID71115863
Molecular FormulaC27H27F3N6O2S
Molecular Weight556.61 g/mol
Exact Mass556.19
IUPAC Name6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCS(=O)(=O)c1c(C2CC3CCC(C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H27F3N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3
InChIKeyLVCKGELVADYUDA-UHFFFAOYSA-N
XLogP4.72
TPSA106.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 71115863) is 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CS(=O)(=O)c1c(C2CC3CCC(C2)N3CC(F)(F)F)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is LVCKGELVADYUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2S/c1-39(37,38)24-23(18-11-19-8-9-20(12-18)35(19)15-27(28,29)30)34-26-21(14-33-36(26)25(24)31)17-7-10-22(32-13-17)16-5-3-2-4-6-16/h2-7,10,13-14,18-20H,8-9,11-12,15,31H2,1H3.
What are the key properties of 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine?
6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 556.61 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)-5-[8-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 71115863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).