4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

C19H13ClF9N7O2 — CID 144685227

About 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide

4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (PubChem CID 144685227) has the molecular formula C19H13ClF9N7O2 and a molecular weight of 577.79 g/mol. Its IUPAC name is 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• PubChem CID: 144685227
• Molecular Formula: C19H13ClF9N7O2
• Molecular Weight: 577.79 g/mol
• Exact Mass: 577.07
• IUPAC Name: 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
• SMILES: Cc1cc(C(=O)NCC(=O)NCC(F)(F)F)cc(Cl)c1-n1nc2nc(C(F)(F)F)nc(C(F)(F)F)c2c1N
• InChI: InChI=1S/C19H13ClF9N7O2/c1-6-2-7(15(38)31-4-9(37)32-5-17(21,22)23)3-8(20)11(6)36-13(30)10-12(18(24,25)26)33-16(19(27,28)29)34-14(10)35-36/h2-3H,4-5,30H2,1H3,(H,31,38)(H,32,37)
• InChIKey: JMDOYUFMAIKBBK-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The IUPAC name of 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide (CID 144685227) is 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide.

What is the SMILES notation for 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The canonical SMILES for 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is Cc1cc(C(=O)NCC(=O)NCC(F)(F)F)cc(Cl)c1-n1nc2nc(C(F)(F)F)nc(C(F)(F)F)c2c1N.

What is the InChIKey of 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

The InChIKey is JMDOYUFMAIKBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF9N7O2/c1-6-2-7(15(38)31-4-9(37)32-5-17(21,22)23)3-8(20)11(6)36-13(30)10-12(18(24,25)26)33-16(19(27,28)29)34-14(10)35-36/h2-3H,4-5,30H2,1H3,(H,31,38)(H,32,37).

What are the key properties of 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide?

4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide has a molecular weight of 577.79 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]-3-chloro-5-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide is sourced from PubChem (CID 144685227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).