(2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H35F3N6O3 — CID 167522634

About (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522634) has the molecular formula C26H35F3N6O3 and a molecular weight of 536.60 g/mol. Its IUPAC name is (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522634
• Molecular Formula: C26H35F3N6O3
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.27
• IUPAC Name: (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1c(C(C#N)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H]3C(C)(C)C32C)cnn1C1CC1
• InChI: InChI=1S/C26H35F3N6O3/c1-13-15(11-31-35(13)14-8-9-14)16(10-30)32-20(36)19-25(7)17(24(25,5)6)12-34(19)21(37)18(23(2,3)4)33-22(38)26(27,28)29/h11,14,16-19H,8-9,12H2,1-7H3,(H,32,36)(H,33,38)/t16?,17-,18-,19-,25?/m1/s1
• InChIKey: FVGJPLFRKMFSFZ-GNUCUUKMSA-N
• XLogP: 3.17
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522634) is (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1c(C(C#N)NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C[C@@H]3C(C)(C)C32C)cnn1C1CC1.

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

The InChIKey is FVGJPLFRKMFSFZ-GNUCUUKMSA-N. The full InChI is InChI=1S/C26H35F3N6O3/c1-13-15(11-31-35(13)14-8-9-14)16(10-30)32-20(36)19-25(7)17(24(25,5)6)12-34(19)21(37)18(23(2,3)4)33-22(38)26(27,28)29/h11,14,16-19H,8-9,12H2,1-7H3,(H,32,36)(H,33,38)/t16?,17-,18-,19-,25?/m1/s1.

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

(2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 536.60 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[cyano-(1-cyclopropyl-5-methylpyrazol-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).