4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

C78H90BBrN6O14 — CID 159098814

About 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone

4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (PubChem CID 159098814) has the molecular formula C78H90BBrN6O14 and a molecular weight of 1426.32 g/mol. Its IUPAC name is 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

Molecular Properties

• Compound Name: 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• PubChem CID: 159098814
• Molecular Formula: C78H90BBrN6O14
• Molecular Weight: 1426.32 g/mol
• Exact Mass: 1424.58
• IUPAC Name: 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
• SMILES: CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.O=C(O)c1cc(-c2ccc([C@@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)ccn1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)ccn1.O=C(O)c1cc(Br)ccn1
• InChI: InChI=1S/C24H34BNO4.2C24H26N2O4.C6H4BrNO2/c1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;2*27-22(21-2-1-13-30-21)26-11-8-24(9-12-26)15-19(24)17-5-3-16(4-6-17)18-7-10-25-20(14-18)23(28)29;7-4-1-2-8-5(3-4)6(9)10/h7-10,19-20H,5-6,11-16H2,1-4H3;2*3-7,10,14,19,21H,1-2,8-9,11-13,15H2,(H,28,29);1-3H,(H,9,10)/t19?,20-;19-,21+;19-,21-;/m101./s1
• InChIKey: KCZZVDFGWJUKTQ-LGOJKUFGSA-N
• XLogP: 12.25
• TPSA: 257.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.32
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The IUPAC name of 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone (CID 159098814) is 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone.

What is the SMILES notation for 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The canonical SMILES for 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is CC1(C)OB(c2ccc(C3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)OC1(C)C.O=C(O)c1cc(-c2ccc([C@@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)ccn1.O=C(O)c1cc(-c2ccc([C@H]3CC34CCN(C(=O)[C@H]3CCCO3)CC4)cc2)ccn1.O=C(O)c1cc(Br)ccn1.

What is the InChIKey of 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

The InChIKey is KCZZVDFGWJUKTQ-LGOJKUFGSA-N. The full InChI is InChI=1S/C24H34BNO4.2C24H26N2O4.C6H4BrNO2/c1-22(2)23(3,4)30-25(29-22)18-9-7-17(8-10-18)19-16-24(19)11-13-26(14-12-24)21(27)20-6-5-15-28-20;2*27-22(21-2-1-13-30-21)26-11-8-24(9-12-26)15-19(24)17-5-3-16(4-6-17)18-7-10-25-20(14-18)23(28)29;7-4-1-2-8-5(3-4)6(9)10/h7-10,19-20H,5-6,11-16H2,1-4H3;2*3-7,10,14,19,21H,1-2,8-9,11-13,15H2,(H,28,29);1-3H,(H,9,10)/t19?,20-;19-,21+;19-,21-;/m101./s1.

What are the key properties of 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone?

4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone has a molecular weight of 1426.32 g/mol, XLogP of 12.25, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridine-2-carboxylic acid;4-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;4-[4-[(2R)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]pyridine-2-carboxylic acid;[(2R)-oxolan-2-yl]-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-azaspiro[2.5]octan-6-yl]methanone is sourced from PubChem (CID 159098814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).