1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide

C84H99F9N12O10S — CID 159363426

About 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide

1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide (PubChem CID 159363426) has the molecular formula C84H99F9N12O10S and a molecular weight of 1639.84 g/mol. Its IUPAC name is 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide
• PubChem CID: 159363426
• Molecular Formula: C84H99F9N12O10S
• Molecular Weight: 1639.84 g/mol
• Exact Mass: 1638.72
• IUPAC Name: 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide
• SMILES: CCCO/N=C(/c1ccn2c(-c3cc(CC(=O)CCC(F)(F)F)cc(OC(C)C)c3)cnc2c1)C1CC1.CCCO/N=C(\c1ccn2c(-c3cc(CC(=O)CCC(F)(F)F)cc(OC(C)C)c3)cnc2c1)C1CC1.CN(C)S(=O)(=O)N1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1
• InChI: InChI=1S/C28H35F3N6O4S.2C28H32F3N3O3/c1-34(2)42(39,40)36-14-12-35(13-15-36)10-4-16-41-33-20-23-8-11-37-26(21-32-27(37)19-23)24-6-3-5-22(17-24)18-25(38)7-9-28(29,30)31;2*1-4-11-36-33-27(20-5-6-20)21-8-10-34-25(17-32-26(34)16-21)22-12-19(14-24(15-22)37-18(2)3)13-23(35)7-9-28(29,30)31/h3,5-6,8,11,17,19-21H,4,7,9-10,12-16,18H2,1-2H3;2*8,10,12,14-18,20H,4-7,9,11,13H2,1-3H3/b;33-27+;33-27-
• InChIKey: LIUZCPZPBRAARM-YHLMKGQRSA-N
• XLogP: 17.19
• TPSA: 230.20 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 37
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.84
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?

The IUPAC name of 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide (CID 159363426) is 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide.

What is the SMILES notation for 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?

The canonical SMILES for 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide is CCCO/N=C(/c1ccn2c(-c3cc(CC(=O)CCC(F)(F)F)cc(OC(C)C)c3)cnc2c1)C1CC1.CCCO/N=C(\c1ccn2c(-c3cc(CC(=O)CCC(F)(F)F)cc(OC(C)C)c3)cnc2c1)C1CC1.CN(C)S(=O)(=O)N1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.

What is the InChIKey of 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?

The InChIKey is LIUZCPZPBRAARM-YHLMKGQRSA-N. The full InChI is InChI=1S/C28H35F3N6O4S.2C28H32F3N3O3/c1-34(2)42(39,40)36-14-12-35(13-15-36)10-4-16-41-33-20-23-8-11-37-26(21-32-27(37)19-23)24-6-3-5-22(17-24)18-25(38)7-9-28(29,30)31;2*1-4-11-36-33-27(20-5-6-20)21-8-10-34-25(17-32-26(34)16-21)22-12-19(14-24(15-22)37-18(2)3)13-23(35)7-9-28(29,30)31/h3,5-6,8,11,17,19-21H,4,7,9-10,12-16,18H2,1-2H3;2*8,10,12,14-18,20H,4-7,9,11,13H2,1-3H3/b;33-27+;33-27-.

What are the key properties of 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide?

1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide has a molecular weight of 1639.84 g/mol, XLogP of 17.19, 37 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[(Z)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;1-[3-[7-[(E)-C-cyclopropyl-N-propoxycarbonimidoyl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-5,5,5-trifluoropentan-2-one;N,N-dimethyl-4-[3-[[3-[3-(5,5,5-trifluoro-2-oxopentyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methylideneamino]oxypropyl]piperazine-1-sulfonamide is sourced from PubChem (CID 159363426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).