1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C20H20F3N5O2 — CID 123311856

About 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 123311856) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

• Compound Name: 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• PubChem CID: 123311856
• Molecular Formula: C20H20F3N5O2
• Molecular Weight: 419.41 g/mol
• Exact Mass: 419.16
• IUPAC Name: 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
• SMILES: CC=C(NOC)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
• InChI: InChI=1S/C20H20F3N5O2/c1-3-16(27-30-2)13-7-8-28-17(11-24-18(28)10-13)14-5-4-6-15(9-14)26-19(29)25-12-20(21,22)23/h3-11,27H,12H2,1-2H3,(H2,25,26,29)
• InChIKey: VFYILAWKJDXXAI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 79.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.41
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The IUPAC name of 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 123311856) is 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

What is the SMILES notation for 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The canonical SMILES for 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC=C(NOC)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.

What is the InChIKey of 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

The InChIKey is VFYILAWKJDXXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-3-16(27-30-2)13-7-8-28-17(11-24-18(28)10-13)14-5-4-6-15(9-14)26-19(29)25-12-20(21,22)23/h3-11,27H,12H2,1-2H3,(H2,25,26,29).

What are the key properties of 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?

1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 419.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 123311856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).