1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H33F3N6O3 — CID 123898648

About 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 123898648) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 123898648
• Molecular Formula: C27H33F3N6O3
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.26
• IUPAC Name: 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: COCCN1CCC(CCON=Cc2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CC1
• InChI: InChI=1S/C27H33F3N6O3/c1-38-14-12-35-9-5-20(6-10-35)8-13-39-33-17-21-7-11-36-24(18-31-25(36)15-21)22-3-2-4-23(16-22)34-26(37)32-19-27(28,29)30/h2-4,7,11,15-18,20H,5-6,8-10,12-14,19H2,1H3,(H2,32,34,37)
• InChIKey: SXTBLXKSMQGPMI-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 92.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 123898648) is 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is COCCN1CCC(CCON=Cc2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)CC1.

What is the InChIKey of 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is SXTBLXKSMQGPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c1-38-14-12-35-9-5-20(6-10-35)8-13-39-33-17-21-7-11-36-24(18-31-25(36)15-21)22-3-2-4-23(16-22)34-26(37)32-19-27(28,29)30/h2-4,7,11,15-18,20H,5-6,8-10,12-14,19H2,1H3,(H2,32,34,37).

What are the key properties of 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 546.59 g/mol, XLogP of 4.78, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[2-[1-(2-methoxyethyl)piperidin-4-yl]ethoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 123898648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).