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

C25H30F3N7O3 — CID 167522044

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

(1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522044) has the molecular formula C25H30F3N7O3 and a molecular weight of 533.56 g/mol. Its IUPAC name is (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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: (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522044
• Molecular Formula: C25H30F3N7O3
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.24
• IUPAC Name: (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cn1ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c21
• InChI: InChI=1S/C25H30F3N7O3/c1-23(2,3)19(33-22(38)25(26,27)28)21(37)35-11-14-16(24(14,4)5)18(35)20(36)32-15(7-29)13-10-30-8-12-9-31-34(6)17(12)13/h8-10,14-16,18-19H,11H2,1-6H3,(H,32,36)(H,33,38)/t14-,15?,16-,18-,19+/m0/s1
• InChIKey: NYNSOOZHNTWLPA-CSSMWNFUSA-N
• XLogP: 2.23
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522044) is (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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 (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1ncc2cncc(C(C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)c21.

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

The InChIKey is NYNSOOZHNTWLPA-CSSMWNFUSA-N. The full InChI is InChI=1S/C25H30F3N7O3/c1-23(2,3)19(33-22(38)25(26,27)28)21(37)35-11-14-16(24(14,4)5)18(35)20(36)32-15(7-29)13-10-30-8-12-9-31-34(6)17(12)13/h8-10,14-16,18-19H,11H2,1-6H3,(H,32,36)(H,33,38)/t14-,15?,16-,18-,19+/m0/s1.

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

(1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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 533.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[cyano-(1-methylpyrazolo[4,3-c]pyridin-7-yl)methyl]-3-[(2S)-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 167522044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).