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

C29H41F3N6O3 — CID 167522899

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

(1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167522899) has the molecular formula C29H41F3N6O3 and a molecular weight of 578.68 g/mol. Its IUPAC name is (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 167522899
• Molecular Formula: C29H41F3N6O3
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.32
• IUPAC Name: (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1c(CCCC(C#N)NC(=O)[C@@H]2[C@H]3C(C)(C)C3(C)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)cnn1C1CC1
• InChI: InChI=1S/C29H41F3N6O3/c1-16-17(14-34-38(16)19-11-12-19)9-8-10-18(13-33)35-23(39)20-21-27(5,6)28(21,7)15-37(20)24(40)22(26(2,3)4)36-25(41)29(30,31)32/h14,18-22H,8-12,15H2,1-7H3,(H,35,39)(H,36,41)/t18?,20-,21-,22+,28?/m0/s1
• InChIKey: QYBJAODIQKOULV-FRHFLBTRSA-N
• XLogP: 3.82
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167522899) is (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1c(CCCC(C#N)NC(=O)[C@@H]2[C@H]3C(C)(C)C3(C)CN2C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)cnn1C1CC1.

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

The InChIKey is QYBJAODIQKOULV-FRHFLBTRSA-N. The full InChI is InChI=1S/C29H41F3N6O3/c1-16-17(14-34-38(16)19-11-12-19)9-8-10-18(13-33)35-23(39)20-21-27(5,6)28(21,7)15-37(20)24(40)22(26(2,3)4)36-25(41)29(30,31)32/h14,18-22H,8-12,15H2,1-7H3,(H,35,39)(H,36,41)/t18?,20-,21-,22+,28?/m0/s1.

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

(1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 578.68 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[1-cyano-4-(1-cyclopropyl-5-methylpyrazol-4-yl)butyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-5,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167522899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).