[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

C36H39Cl2F3N10O3 — CID 159260187

IUPAC[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESClc1cc(Cl)n2nc([C@@H]3CCCCN3)cc2n1.O=C(c1ccccc1C(F)(F)F)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC(O)C3)n2n1
InChIInChI=1S/C25H27F3N6O3.C11H12Cl2N4/c26-25(27,28)18-6-2-1-5-17(18)24(37)33-8-4-3-7-20(33)19-9-22-29-21(31-11-15(35)12-31)10-23(34(22)30-19)32-13-16(36)14-32;12-9-6-10(13)17-11(15-9)5-8(16-17)7-3-1-2-4-14-7/h1-2,5-6,9-10,15-16,20,35-36H,3-4,7-8,11-14H2;5-7,14H,1-4H2/t20-;7-/m00/s1
InChIKeyKWKFWKJBHCAJAR-PEHYDUMASA-N
MW787.67 g/mol
LogP5.33
Rot. Bonds5

About [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine

[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 159260187) has the molecular formula C36H39Cl2F3N10O3 and a molecular weight of 787.67 g/mol. Its IUPAC name is [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID159260187
Molecular FormulaC36H39Cl2F3N10O3
Molecular Weight787.67 g/mol
Exact Mass786.25
IUPAC Name[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESClc1cc(Cl)n2nc([C@@H]3CCCCN3)cc2n1.O=C(c1ccccc1C(F)(F)F)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC(O)C3)n2n1
InChIInChI=1S/C25H27F3N6O3.C11H12Cl2N4/c26-25(27,28)18-6-2-1-5-17(18)24(37)33-8-4-3-7-20(33)19-9-22-29-21(31-11-15(35)12-31)10-23(34(22)30-19)32-13-16(36)14-32;12-9-6-10(13)17-11(15-9)5-8(16-17)7-3-1-2-4-14-7/h1-2,5-6,9-10,15-16,20,35-36H,3-4,7-8,11-14H2;5-7,14H,1-4H2/t20-;7-/m00/s1
InChIKeyKWKFWKJBHCAJAR-PEHYDUMASA-N
XLogP5.33
TPSA139.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.67
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 159260187) is [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is Clc1cc(Cl)n2nc([C@@H]3CCCCN3)cc2n1.O=C(c1ccccc1C(F)(F)F)N1CCCC[C@H]1c1cc2nc(N3CC(O)C3)cc(N3CC(O)C3)n2n1.
What is the InChIKey of [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is KWKFWKJBHCAJAR-PEHYDUMASA-N. The full InChI is InChI=1S/C25H27F3N6O3.C11H12Cl2N4/c26-25(27,28)18-6-2-1-5-17(18)24(37)33-8-4-3-7-20(33)19-9-22-29-21(31-11-15(35)12-31)10-23(34(22)30-19)32-13-16(36)14-32;12-9-6-10(13)17-11(15-9)5-8(16-17)7-3-1-2-4-14-7/h1-2,5-6,9-10,15-16,20,35-36H,3-4,7-8,11-14H2;5-7,14H,1-4H2/t20-;7-/m00/s1.
What are the key properties of [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine?
[(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 787.67 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5,7-bis(3-hydroxyazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;5,7-dichloro-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159260187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).