(1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H30ClF3N6O3 — CID 175899326

About (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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 175899326) has the molecular formula C26H30ClF3N6O3 and a molecular weight of 567.01 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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: 175899326
• Molecular Formula: C26H30ClF3N6O3
• Molecular Weight: 567.01 g/mol
• Exact Mass: 566.20
• IUPAC Name: (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cn1cc(Cl)c2cncc(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/C26H30ClF3N6O3/c1-24(2,3)20(34-23(39)26(28,29)30)22(38)36-10-14-17(25(14,4)5)19(36)21(37)33-16(7-31)13-9-32-8-12-15(27)11-35(6)18(12)13/h8-9,11,14,16-17,19-20H,10H2,1-6H3,(H,33,37)(H,34,39)/t14-,16?,17-,19-,20+/m0/s1
• InChIKey: NJNBVOUMRMUHPU-YSGBNKHHSA-N
• XLogP: 3.48
• TPSA: 120.12 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	567.01
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 175899326) is (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cn1cc(Cl)c2cncc(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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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 NJNBVOUMRMUHPU-YSGBNKHHSA-N. The full InChI is InChI=1S/C26H30ClF3N6O3/c1-24(2,3)20(34-23(39)26(28,29)30)22(38)36-10-14-17(25(14,4)5)19(36)21(37)33-16(7-31)13-9-32-8-12-15(27)11-35(6)18(12)13/h8-9,11,14,16-17,19-20H,10H2,1-6H3,(H,33,37)(H,34,39)/t14-,16?,17-,19-,20+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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 567.01 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(3-chloro-1-methylpyrrolo[3,2-c]pyridin-7-yl)-cyanomethyl]-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 175899326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).