3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

C83H69F3N22O8 — CID 163579749

About 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide

3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (PubChem CID 163579749) has the molecular formula C83H69F3N22O8 and a molecular weight of 1559.60 g/mol. Its IUPAC name is 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
• PubChem CID: 163579749
• Molecular Formula: C83H69F3N22O8
• Molecular Weight: 1559.60 g/mol
• Exact Mass: 1558.56
• IUPAC Name: 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide
• SMILES: Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccnc(C5CC5)c4)cc3c2)c1C.Nc1cnc2[nH]c(-c3ccnc(C4CC4)c3)cc2c1.Nc1ncc([N+](=O)[O-])cc1C#Cc1ccnc(C2CC2)c1.O=C(Nc1ncc([N+](=O)[O-])cc1C#Cc1ccnc(C2CC2)c1)C(F)(F)F.O=[N+]([O-])c1cnc2[nH]c(-c3ccnc(C4CC4)c3)cc2c1
• InChI: InChI=1S/C21H20N6O.C17H11F3N4O3.2C15H12N4O2.C15H14N4/c1-11-12(2)26-27-19(11)21(28)24-16-7-15-9-18(25-20(15)23-10-16)14-5-6-22-17(8-14)13-3-4-13;18-17(19,20)16(25)23-15-12(8-13(9-22-15)24(26)27)2-1-10-5-6-21-14(7-10)11-3-4-11;20-19(21)12-5-11-7-14(18-15(11)17-8-12)10-3-4-16-13(6-10)9-1-2-9;16-15-12(8-13(9-18-15)19(20)21)2-1-10-5-6-17-14(7-10)11-3-4-11;16-12-5-11-7-14(19-15(11)18-8-12)10-3-4-17-13(6-10)9-1-2-9/h5-10,13H,3-4H2,1-2H3,(H,23,25)(H,24,28)(H,26,27);5-9,11H,3-4H2,(H,22,23,25);3-9H,1-2H2,(H,17,18);5-9,11H,3-4H2,(H2,16,18);3-9H,1-2,16H2,(H,18,19)
• InChIKey: GGNCLXXRGDYKFC-UHFFFAOYSA-N
• XLogP: 16.00
• TPSA: 444.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.60
LogP ≤ 5	16.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?

The IUPAC name of 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide (CID 163579749) is 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?

The canonical SMILES for 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cnc3[nH]c(-c4ccnc(C5CC5)c4)cc3c2)c1C.Nc1cnc2[nH]c(-c3ccnc(C4CC4)c3)cc2c1.Nc1ncc([N+](=O)[O-])cc1C#Cc1ccnc(C2CC2)c1.O=C(Nc1ncc([N+](=O)[O-])cc1C#Cc1ccnc(C2CC2)c1)C(F)(F)F.O=[N+]([O-])c1cnc2[nH]c(-c3ccnc(C4CC4)c3)cc2c1.

What is the InChIKey of 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?

The InChIKey is GGNCLXXRGDYKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.C17H11F3N4O3.2C15H12N4O2.C15H14N4/c1-11-12(2)26-27-19(11)21(28)24-16-7-15-9-18(25-20(15)23-10-16)14-5-6-22-17(8-14)13-3-4-13;18-17(19,20)16(25)23-15-12(8-13(9-22-15)24(26)27)2-1-10-5-6-21-14(7-10)11-3-4-11;20-19(21)12-5-11-7-14(18-15(11)17-8-12)10-3-4-16-13(6-10)9-1-2-9;16-15-12(8-13(9-18-15)19(20)21)2-1-10-5-6-17-14(7-10)11-3-4-11;16-12-5-11-7-14(19-15(11)18-8-12)10-3-4-17-13(6-10)9-1-2-9/h5-10,13H,3-4H2,1-2H3,(H,23,25)(H,24,28)(H,26,27);5-9,11H,3-4H2,(H,22,23,25);3-9H,1-2H2,(H,17,18);5-9,11H,3-4H2,(H2,16,18);3-9H,1-2,16H2,(H,18,19).

What are the key properties of 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide?

3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide has a molecular weight of 1559.60 g/mol, XLogP of 16.00, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitropyridin-2-amine;N-[3-[2-(2-cyclopropyl-4-pyridinyl)ethynyl]-5-nitro-2-pyridinyl]-2,2,2-trifluoroacetamide;2-(2-cyclopropyl-4-pyridinyl)-5-nitro-1H-pyrrolo[2,3-b]pyridine;2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-amine;N-[2-(2-cyclopropyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4,5-dimethyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 163579749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).