1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane

C80H89BrCl2F8N12O3 — CID 162177415

About 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane

1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane (PubChem CID 162177415) has the molecular formula C80H89BrCl2F8N12O3 and a molecular weight of 1569.47 g/mol. Its IUPAC name is 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane
• PubChem CID: 162177415
• Molecular Formula: C80H89BrCl2F8N12O3
• Molecular Weight: 1569.47 g/mol
• Exact Mass: 1566.56
• IUPAC Name: 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC1(F)CC2(CCNCC2)C1.NCc1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1
• InChI: InChI=1S/C25H27ClF2N4O.C15H16F2N2.C15H20F2N2.C10H9ClN2O2.C8H13F2N.C7H4BrN/c1-2-20-22(32-14-18(26)5-8-21(32)30-20)23(33)29-13-17-3-6-19(7-4-17)31-11-9-24(10-12-31)15-25(27,28)16-24;1-18-12-2-4-13(5-3-12)19-8-6-14(7-9-19)10-15(16,17)11-14;16-15(17)10-14(11-15)5-7-19(8-6-14)13-3-1-12(9-18)2-4-13;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;9-8(10)5-7(6-8)1-3-11-4-2-7;1-9-7-4-2-6(8)3-5-7/h3-8,14H,2,9-13,15-16H2,1H3,(H,29,33);2-5H,6-11H2;1-4H,5-11,18H2;3-5H,2H2,1H3,(H,14,15);11H,1-6H2;2-5H
• InChIKey: ZOOKWGJMRVEJLX-UHFFFAOYSA-N
• XLogP: 19.94
• TPSA: 157.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.47
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane?

The IUPAC name of 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane (CID 162177415) is 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane.

What is the SMILES notation for 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane?

The canonical SMILES for 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC1(F)CC2(CCNCC2)C1.NCc1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1.[C-]#[N+]c1ccc(Br)cc1.[C-]#[N+]c1ccc(N2CCC3(CC2)CC(F)(F)C3)cc1.

What is the InChIKey of 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane?

The InChIKey is ZOOKWGJMRVEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O.C15H16F2N2.C15H20F2N2.C10H9ClN2O2.C8H13F2N.C7H4BrN/c1-2-20-22(32-14-18(26)5-8-21(32)30-20)23(33)29-13-17-3-6-19(7-4-17)31-11-9-24(10-12-31)15-25(27,28)16-24;1-18-12-2-4-13(5-3-12)19-8-6-14(7-9-19)10-15(16,17)11-14;16-15(17)10-14(11-15)5-7-19(8-6-14)13-3-1-12(9-18)2-4-13;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;9-8(10)5-7(6-8)1-3-11-4-2-7;1-9-7-4-2-6(8)3-5-7/h3-8,14H,2,9-13,15-16H2,1H3,(H,29,33);2-5H,6-11H2;1-4H,5-11,18H2;3-5H,2H2,1H3,(H,14,15);11H,1-6H2;2-5H.

What are the key properties of 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane?

1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane has a molecular weight of 1569.47 g/mol, XLogP of 19.94, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-isocyanobenzene;6-chloro-N-[[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;2,2-difluoro-7-azaspiro[3.5]nonane;[4-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)phenyl]methanamine;2,2-difluoro-7-(4-isocyanophenyl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 162177415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).