1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide

C55H58F6N10O5 — CID 157158980

About 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide

1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide (PubChem CID 157158980) has the molecular formula C55H58F6N10O5 and a molecular weight of 1053.12 g/mol. Its IUPAC name is 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide
• PubChem CID: 157158980
• Molecular Formula: C55H58F6N10O5
• Molecular Weight: 1053.12 g/mol
• Exact Mass: 1052.45
• IUPAC Name: 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide
• SMILES: C.C.C=CC(=O)Nc1ccccc1-c1ccn2c(-c3cc(NC(=O)NCC(F)(F)F)cc(OC(C)C)c3)cnc2c1.CC(C)Oc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccccc4N)ccn23)c1
• InChI: InChI=1S/C28H26F3N5O3.C25H24F3N5O2.2CH4/c1-4-26(37)35-23-8-6-5-7-22(23)18-9-10-36-24(15-32-25(36)13-18)19-11-20(14-21(12-19)39-17(2)3)34-27(38)33-16-28(29,30)31;1-15(2)35-19-10-17(9-18(12-19)32-24(34)31-14-25(26,27)28)22-13-30-23-11-16(7-8-33(22)23)20-5-3-4-6-21(20)29;;/h4-15,17H,1,16H2,2-3H3,(H,35,37)(H2,33,34,38);3-13,15H,14,29H2,1-2H3,(H2,31,32,34);2*1H4
• InChIKey: AMDMBZMRBPDNPW-UHFFFAOYSA-N
• XLogP: 13.26
• TPSA: 190.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.12
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide?

The IUPAC name of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide (CID 157158980) is 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide.

What is the SMILES notation for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide?

The canonical SMILES for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide is C.C.C=CC(=O)Nc1ccccc1-c1ccn2c(-c3cc(NC(=O)NCC(F)(F)F)cc(OC(C)C)c3)cnc2c1.CC(C)Oc1cc(NC(=O)NCC(F)(F)F)cc(-c2cnc3cc(-c4ccccc4N)ccn23)c1.

What is the InChIKey of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide?

The InChIKey is AMDMBZMRBPDNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3.C25H24F3N5O2.2CH4/c1-4-26(37)35-23-8-6-5-7-22(23)18-9-10-36-24(15-32-25(36)13-18)19-11-20(14-21(12-19)39-17(2)3)34-27(38)33-16-28(29,30)31;1-15(2)35-19-10-17(9-18(12-19)32-24(34)31-14-25(26,27)28)22-13-30-23-11-16(7-8-33(22)23)20-5-3-4-6-21(20)29;;/h4-15,17H,1,16H2,2-3H3,(H,35,37)(H2,33,34,38);3-13,15H,14,29H2,1-2H3,(H2,31,32,34);2*1H4.

What are the key properties of 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide?

1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide has a molecular weight of 1053.12 g/mol, XLogP of 13.26, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-(2-aminophenyl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-3-(2,2,2-trifluoroethyl)urea;methane;N-[2-[3-[3-propan-2-yloxy-5-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157158980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).