N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C50H78F6N10O6 — CID 167521639

About N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167521639) has the molecular formula C50H78F6N10O6 and a molecular weight of 1029.23 g/mol. Its IUPAC name is N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
• PubChem CID: 167521639
• Molecular Formula: C50H78F6N10O6
• Molecular Weight: 1029.23 g/mol
• Exact Mass: 1028.60
• IUPAC Name: N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
• SMILES: C#CC(C)NC=O.C#Cc1nn(C2(C)CN(C(=O)CNC(=O)C(F)(F)F)CC2C)c2c(C)ncc(C(C#N)NC=O)c12.CC.CC.CC(C)C.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
• InChI: InChI=1S/C22H22F3N7O3.C11H17F3N2O2.C5H7NO.2C4H10.2C2H6/c1-5-15-18-14(16(6-26)29-11-33)7-27-13(3)19(18)32(30-15)21(4)10-31(9-12(21)2)17(34)8-28-20(35)22(23,24)25;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-5(2)6-4-7;2*1-4(2)3;2*1-2/h1,7,11-12,16H,8-10H2,2-4H3,(H,28,35)(H,29,33);7H,4-6H2,1-3H3,(H,15,18);1,4-5H,2H3,(H,6,7);2*4H,1-3H3;2*1-2H3/t;7-;;;;;/m.0...../s1
• InChIKey: UVCQMXISSTUFLW-ZACKXQFASA-N
• XLogP: 7.20
• TPSA: 211.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.23
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The IUPAC name of N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167521639) is N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

What is the SMILES notation for N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The canonical SMILES for N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is C#CC(C)NC=O.C#Cc1nn(C2(C)CN(C(=O)CNC(=O)C(F)(F)F)CC2C)c2c(C)ncc(C(C#N)NC=O)c12.CC.CC.CC(C)C.CC(C)C.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.

What is the InChIKey of N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

The InChIKey is UVCQMXISSTUFLW-ZACKXQFASA-N. The full InChI is InChI=1S/C22H22F3N7O3.C11H17F3N2O2.C5H7NO.2C4H10.2C2H6/c1-5-15-18-14(16(6-26)29-11-33)7-27-13(3)19(18)32(30-15)21(4)10-31(9-12(21)2)17(34)8-28-20(35)22(23,24)25;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-3-5(2)6-4-7;2*1-4(2)3;2*1-2/h1,7,11-12,16H,8-10H2,2-4H3,(H,28,35)(H,29,33);7H,4-6H2,1-3H3,(H,15,18);1,4-5H,2H3,(H,6,7);2*4H,1-3H3;2*1-2H3/t;7-;;;;;/m.0...../s1.

What are the key properties of N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?

N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 1029.23 g/mol, XLogP of 7.20, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-3-yn-2-ylformamide;N-[2-[3-[4-[cyano(formamido)methyl]-3-ethynyl-7-methylpyrazolo[5,4-c]pyridin-1-yl]-3,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide;ethane;bis(2-methylpropane);2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167521639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).