(2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

C33H36ClF3N6O4 — CID 167522367

About (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide

(2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (PubChem CID 167522367) has the molecular formula C33H36ClF3N6O4 and a molecular weight of 673.14 g/mol. Its IUPAC name is (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• PubChem CID: 167522367
• Molecular Formula: C33H36ClF3N6O4
• Molecular Weight: 673.14 g/mol
• Exact Mass: 672.24
• IUPAC Name: (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide
• SMILES: C#Cn1cc(Cl)c2cncc(CCCC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)CC45CC34C5(C)C)c21
• InChI: InChI=1S/C33H36ClF3N6O4/c1-6-42-15-22(34)21-14-39-13-19(24(21)42)8-7-9-20(12-38)40-26(44)25-32-16-31(32,29(32,3)4)17-43(25)27(45)23(41-28(46)33(35,36)37)18(2)47-30(5)10-11-30/h1,13-15,18,20,23,25H,7-11,16-17H2,2-5H3,(H,40,44)(H,41,46)/t18-,20?,23+,25-,31?,32?/m1/s1
• InChIKey: YTKTYGKSVNQRKS-CSSKKTTRSA-N
• XLogP: 4.09
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.14
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The IUPAC name of (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide (CID 167522367) is (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The canonical SMILES for (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is C#Cn1cc(Cl)c2cncc(CCCC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)CC45CC34C5(C)C)c21.

What is the InChIKey of (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

The InChIKey is YTKTYGKSVNQRKS-CSSKKTTRSA-N. The full InChI is InChI=1S/C33H36ClF3N6O4/c1-6-42-15-22(34)21-14-39-13-19(24(21)42)8-7-9-20(12-38)40-26(44)25-32-16-31(32,29(32,3)4)17-43(25)27(45)23(41-28(46)33(35,36)37)18(2)47-30(5)10-11-30/h1,13-15,18,20,23,25H,7-11,16-17H2,2-5H3,(H,40,44)(H,41,46)/t18-,20?,23+,25-,31?,32?/m1/s1.

What are the key properties of (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide?

(2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide has a molecular weight of 673.14 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(3-chloro-1-ethynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanobutyl]-6,6-dimethyl-3-[(2S,3R)-3-(1-methylcyclopropyl)oxy-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azatricyclo[3.1.1.01,5]heptane-2-carboxamide is sourced from PubChem (CID 167522367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).