N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine

C25H28F3N7O3 — CID 167521842

About N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine (PubChem CID 167521842) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine.

Molecular Properties

• Compound Name: N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
• PubChem CID: 167521842
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine
• SMILES: C#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(C)NC(=O)C(F)(F)F)C4(C)C)c12.CN
• InChI: InChI=1S/C24H23F3N6O3.CH5N/c1-5-13-7-6-8-33-18(13)14(10-29-33)16(9-28)31-20(34)19-17-15(23(17,3)4)11-32(19)21(35)12(2)30-22(36)24(25,26)27;1-2/h1,6-8,10,12,15-17,19H,11H2,2-4H3,(H,30,36)(H,31,34);2H2,1H3
• InChIKey: WWMLOFYLZBPCQP-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 145.62 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	531.54
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?

The IUPAC name of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine (CID 167521842) is N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine.

What is the SMILES notation for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?

The canonical SMILES for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine is C#Cc1cccn2ncc(C(C#N)NC(=O)C3C4C(CN3C(=O)C(C)NC(=O)C(F)(F)F)C4(C)C)c12.CN.

What is the InChIKey of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?

The InChIKey is WWMLOFYLZBPCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3.CH5N/c1-5-13-7-6-8-33-18(13)14(10-29-33)16(9-28)31-20(34)19-17-15(23(17,3)4)11-32(19)21(35)12(2)30-22(36)24(25,26)27;1-2/h1,6-8,10,12,15-17,19H,11H2,2-4H3,(H,30,36)(H,31,34);2H2,1H3.

What are the key properties of N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine?

N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine has a molecular weight of 531.54 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyano-(4-ethynylpyrazolo[1,5-a]pyridin-3-yl)methyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methanamine is sourced from PubChem (CID 167521842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).