1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

C40H34F6N10O5 — CID 157444986

About 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid

1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 157444986) has the molecular formula C40H34F6N10O5 and a molecular weight of 848.76 g/mol. Its IUPAC name is 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• PubChem CID: 157444986
• Molecular Formula: C40H34F6N10O5
• Molecular Weight: 848.76 g/mol
• Exact Mass: 848.26
• IUPAC Name: 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
• SMILES: Cn1cncc1CCC(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1
• InChI: InChI=1S/C23H21F3N6O2.C17H13F3N4O3/c1-31-14-27-11-18(31)5-6-20(33)16-7-8-32-19(12-28-21(32)10-16)15-3-2-4-17(9-15)30-22(34)29-13-23(24,25)26;18-17(19,20)9-22-16(27)23-12-3-1-2-10(6-12)13-8-21-14-7-11(15(25)26)4-5-24(13)14/h2-4,7-12,14H,5-6,13H2,1H3,(H2,29,30,34);1-8H,9H2,(H,25,26)(H2,22,23,27)
• InChIKey: BSCQMDXDTOVPLQ-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 189.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.76
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The IUPAC name of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid (CID 157444986) is 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid.

What is the SMILES notation for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The canonical SMILES for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is Cn1cncc1CCC(=O)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C(=O)O)ccn23)c1.

What is the InChIKey of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

The InChIKey is BSCQMDXDTOVPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2.C17H13F3N4O3/c1-31-14-27-11-18(31)5-6-20(33)16-7-8-32-19(12-28-21(32)10-16)15-3-2-4-17(9-15)30-22(34)29-13-23(24,25)26;18-17(19,20)9-22-16(27)23-12-3-1-2-10(6-12)13-8-21-14-7-11(15(25)26)4-5-24(13)14/h2-4,7-12,14H,5-6,13H2,1H3,(H2,29,30,34);1-8H,9H2,(H,25,26)(H2,22,23,27).

What are the key properties of 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid?

1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 848.76 g/mol, XLogP of 7.62, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[7-[3-(3-methylimidazol-4-yl)propanoyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 157444986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).