(5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30F4N6O3 — CID 167523323

About (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167523323) has the molecular formula C26H30F4N6O3 and a molecular weight of 550.56 g/mol. Its IUPAC name is (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167523323
• Molecular Formula: C26H30F4N6O3
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.23
• IUPAC Name: (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1ccc(F)n2ncc(C(C#N)NC(=O)C3C4[C@H](CN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12
• InChI: InChI=1S/C26H30F4N6O3/c1-12-7-8-16(27)36-18(12)13(10-32-36)15(9-31)33-21(37)19-17-14(25(17,5)6)11-35(19)22(38)20(24(2,3)4)34-23(39)26(28,29)30/h7-8,10,14-15,17,19-20H,11H2,1-6H3,(H,33,37)(H,34,39)/t14-,15?,17?,19?,20?/m0/s1
• InChIKey: LMGQRXATXDJUKC-AQIRAGFXSA-N
• XLogP: 3.04
• TPSA: 119.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167523323) is (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1ccc(F)n2ncc(C(C#N)NC(=O)C3C4[C@H](CN3C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c12.

What is the InChIKey of (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LMGQRXATXDJUKC-AQIRAGFXSA-N. The full InChI is InChI=1S/C26H30F4N6O3/c1-12-7-8-16(27)36-18(12)13(10-32-36)15(9-31)33-21(37)19-17-14(25(17,5)6)11-35(19)22(38)20(24(2,3)4)34-23(39)26(28,29)30/h7-8,10,14-15,17,19-20H,11H2,1-6H3,(H,33,37)(H,34,39)/t14-,15?,17?,19?,20?/m0/s1.

What are the key properties of (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[cyano-(7-fluoro-4-methylpyrazolo[1,5-a]pyridin-3-yl)methyl]-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167523323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).