azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C42H36F6N12O7 — CID 159394114

About azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 159394114) has the molecular formula C42H36F6N12O7 and a molecular weight of 934.81 g/mol. Its IUPAC name is azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 159394114
• Molecular Formula: C42H36F6N12O7
• Molecular Weight: 934.81 g/mol
• Exact Mass: 934.27
• IUPAC Name: azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cnc(C(F)(F)F)nc43)c2)C1=O.N
• InChI: InChI=1S/C22H18F3N5O4.C20H15F3N6O3.H3N/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32;1-28-8-7-19(32,18(28)31)6-5-11-3-2-4-12(9-11)29-16-13(14(27-29)15(24)30)10-25-17(26-16)20(21,22)23;/h4-6,11-12,33H,3,9-10H2,1-2H3;2-4,9-10,32H,7-8H2,1H3,(H2,24,30);1H3/t21-;19-;/m00./s1
• InChIKey: QQLIVTFGMTUWFG-HHHYAPPBSA-N
• XLogP: 3.00
• TPSA: 272.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.81
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 159394114) is azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2nc(C(F)(F)F)ncc12.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cnc(C(F)(F)F)nc43)c2)C1=O.N.

What is the InChIKey of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is QQLIVTFGMTUWFG-HHHYAPPBSA-N. The full InChI is InChI=1S/C22H18F3N5O4.C20H15F3N6O3.H3N/c1-3-34-18(31)16-15-12-26-19(22(23,24)25)27-17(15)30(28-16)14-6-4-5-13(11-14)7-8-21(33)9-10-29(2)20(21)32;1-28-8-7-19(32,18(28)31)6-5-11-3-2-4-12(9-11)29-16-13(14(27-29)15(24)30)10-25-17(26-16)20(21,22)23;/h4-6,11-12,33H,3,9-10H2,1-2H3;2-4,9-10,32H,7-8H2,1H3,(H2,24,30);1H3/t21-;19-;/m00./s1.

What are the key properties of azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 934.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for azane;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 159394114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).