tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate

C52H51F3N10O8 — CID 160506994

About tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate

tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate (PubChem CID 160506994) has the molecular formula C52H51F3N10O8 and a molecular weight of 1001.04 g/mol. Its IUPAC name is tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate
• PubChem CID: 160506994
• Molecular Formula: C52H51F3N10O8
• Molecular Weight: 1001.04 g/mol
• Exact Mass: 1000.38
• IUPAC Name: tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate
• SMILES: C.C.CC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.COC(=O)C1=CCc2ncccc21.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O
• InChI: InChI=1S/C24H16F3N5O3.C16H18N4O3.C10H9NO2.2CH4/c25-17-9-13(10-18(26)21(17)27)12-32-8-2-4-16(24(32)34)22(33)29-11-20-30-23(35-31-20)15-5-6-19-14(15)3-1-7-28-19;1-16(2,3)22-15(21)18-9-13-19-14(23-20-13)11-6-7-12-10(11)5-4-8-17-12;1-13-10(12)8-4-5-9-7(8)3-2-6-11-9;;/h1-5,7-10H,6,11-12H2,(H,29,33);4-6,8H,7,9H2,1-3H3,(H,18,21);2-4,6H,5H2,1H3;2*1H4
• InChIKey: QSNSRPZBPKMSST-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 232.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.04
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate?

The IUPAC name of tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate (CID 160506994) is tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate is C.C.CC(C)(C)OC(=O)NCc1noc(C2=CCc3ncccc32)n1.COC(=O)C1=CCc2ncccc21.O=C(NCc1noc(C2=CCc3ncccc32)n1)c1cccn(Cc2cc(F)c(F)c(F)c2)c1=O.

What is the InChIKey of tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate?

The InChIKey is QSNSRPZBPKMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N5O3.C16H18N4O3.C10H9NO2.2CH4/c25-17-9-13(10-18(26)21(17)27)12-32-8-2-4-16(24(32)34)22(33)29-11-20-30-23(35-31-20)15-5-6-19-14(15)3-1-7-28-19;1-16(2,3)22-15(21)18-9-13-19-14(23-20-13)11-6-7-12-10(11)5-4-8-17-12;1-13-10(12)8-4-5-9-7(8)3-2-6-11-9;;/h1-5,7-10H,6,11-12H2,(H,29,33);4-6,8H,7,9H2,1-3H3,(H,18,21);2-4,6H,5H2,1H3;2*1H4.

What are the key properties of tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate?

tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate has a molecular weight of 1001.04 g/mol, XLogP of 7.95, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]carbamate;N-[[5-(7H-cyclopenta[b]pyridin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyridine-3-carboxamide;methane;methyl 7H-cyclopenta[b]pyridine-5-carboxylate is sourced from PubChem (CID 160506994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).