(2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C29H34ClF3N6O3 — CID 167522465

About (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167522465) has the molecular formula C29H34ClF3N6O3 and a molecular weight of 607.08 g/mol. Its IUPAC name is (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• PubChem CID: 167522465
• Molecular Formula: C29H34ClF3N6O3
• Molecular Weight: 607.08 g/mol
• Exact Mass: 606.23
• IUPAC Name: (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• SMILES: CCn1cc(Cl)c2cncc(CC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)CC45CC34C5(C)C)c21
• InChI: InChI=1S/C29H34ClF3N6O3/c1-7-38-12-18(30)17-11-35-10-15(19(17)38)8-16(9-34)36-22(40)21-28-13-27(28,26(28,5)6)14-39(21)23(41)20(25(2,3)4)37-24(42)29(31,32)33/h10-12,16,20-21H,7-8,13-14H2,1-6H3,(H,36,40)(H,37,42)/t16?,20-,21-,27?,28?/m1/s1
• InChIKey: HDWUDFOXYZVOBS-AQIUPEHQSA-N
• XLogP: 3.98
• TPSA: 120.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.08
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The IUPAC name of (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167522465) is (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The canonical SMILES for (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is CCn1cc(Cl)c2cncc(CC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)CC45CC34C5(C)C)c21.

What is the InChIKey of (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The InChIKey is HDWUDFOXYZVOBS-AQIUPEHQSA-N. The full InChI is InChI=1S/C29H34ClF3N6O3/c1-7-38-12-18(30)17-11-35-10-15(19(17)38)8-16(9-34)36-22(40)21-28-13-27(28,26(28,5)6)14-39(21)23(41)20(25(2,3)4)37-24(42)29(31,32)33/h10-12,16,20-21H,7-8,13-14H2,1-6H3,(H,36,40)(H,37,42)/t16?,20-,21-,27?,28?/m1/s1.

What are the key properties of (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

(2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 607.08 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(3-chloro-1-ethylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167522465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).