(2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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

C35H40ClF3N6O4 — CID 167522835

About (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 167522835) has the molecular formula C35H40ClF3N6O4 and a molecular weight of 701.19 g/mol. Its IUPAC name is (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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: 167522835
• Molecular Formula: C35H40ClF3N6O4
• Molecular Weight: 701.19 g/mol
• Exact Mass: 700.28
• IUPAC Name: (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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: CC#Cn1cc(Cl)c2cncc(CCCCC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)C[C@@]45CC34C5(C)C)c21
• InChI: InChI=1S/C35H40ClF3N6O4/c1-6-13-44-17-24(36)23-16-41-15-21(26(23)44)9-7-8-10-22(14-40)42-28(46)27-34-18-33(34,31(34,3)4)19-45(27)29(47)25(43-30(48)35(37,38)39)20(2)49-32(5)11-12-32/h15-17,20,22,25,27H,7-12,18-19H2,1-5H3,(H,42,46)(H,43,48)/t20-,22?,25+,27-,33-,34?/m1/s1
• InChIKey: YBZTVHIBACFVGC-GSGZTROXSA-N
• XLogP: 4.87
• TPSA: 129.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.19
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 167522835) is (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 CC#Cn1cc(Cl)c2cncc(CCCCC(C#N)NC(=O)[C@H]3N(C(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)OC4(C)CC4)C[C@@]45CC34C5(C)C)c21.

What is the InChIKey of (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 YBZTVHIBACFVGC-GSGZTROXSA-N. The full InChI is InChI=1S/C35H40ClF3N6O4/c1-6-13-44-17-24(36)23-16-41-15-21(26(23)44)9-7-8-10-22(14-40)42-28(46)27-34-18-33(34,31(34,3)4)19-45(27)29(47)25(43-30(48)35(37,38)39)20(2)49-32(5)11-12-32/h15-17,20,22,25,27H,7-12,18-19H2,1-5H3,(H,42,46)(H,43,48)/t20-,22?,25+,27-,33-,34?/m1/s1.

What are the key properties of (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 701.19 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-N-[5-(3-chloro-1-prop-1-ynylpyrrolo[3,2-c]pyridin-7-yl)-1-cyanopentyl]-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 167522835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).