(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane

C27H32F3N7O4 — CID 167522901

About (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane

(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane (PubChem CID 167522901) has the molecular formula C27H32F3N7O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane.

Molecular Properties

• Compound Name: (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane
• PubChem CID: 167522901
• Molecular Formula: C27H32F3N7O4
• Molecular Weight: 575.59 g/mol
• Exact Mass: 575.25
• IUPAC Name: (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane
• SMILES: C#Cc1nn(C)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.C1CCOC1
• InChI: InChI=1S/C23H24F3N7O3.C4H8O/c1-6-14-18-13(8-28-9-16(18)32(5)31-14)15(7-27)30-20(35)19-12(2)22(3,4)11-33(19)17(34)10-29-21(36)23(24,25)26;1-2-4-5-3-1/h1,8-9,12,15,19H,10-11H2,2-5H3,(H,29,36)(H,30,35);1-4H2/t12?,15?,19-;/m0./s1
• InChIKey: PIQGWJIXYMFMMO-BIKREFQBSA-N
• XLogP: 1.98
• TPSA: 142.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane?

The IUPAC name of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane (CID 167522901) is (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane.

What is the SMILES notation for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane?

The canonical SMILES for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane is C#Cc1nn(C)c2cncc(C(C#N)NC(=O)[C@@H]3C(C)C(C)(C)CN3C(=O)CNC(=O)C(F)(F)F)c12.C1CCOC1.

What is the InChIKey of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane?

The InChIKey is PIQGWJIXYMFMMO-BIKREFQBSA-N. The full InChI is InChI=1S/C23H24F3N7O3.C4H8O/c1-6-14-18-13(8-28-9-16(18)32(5)31-14)15(7-27)30-20(35)19-12(2)22(3,4)11-33(19)17(34)10-29-21(36)23(24,25)26;1-2-4-5-3-1/h1,8-9,12,15,19H,10-11H2,2-5H3,(H,29,36)(H,30,35);1-4H2/t12?,15?,19-;/m0./s1.

What are the key properties of (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane?

(2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane has a molecular weight of 575.59 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[cyano-(3-ethynyl-1-methylpyrazolo[3,4-c]pyridin-4-yl)methyl]-3,4,4-trimethyl-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide;oxolane is sourced from PubChem (CID 167522901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).