1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C27H26F3N7O2 — CID 44548047

IUPAC1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C27H26F3N7O2/c1-18(38)35-9-11-36(12-10-35)24-6-5-21(15-31-24)19-7-8-37-23(16-32-25(37)14-19)20-3-2-4-22(13-20)34-26(39)33-17-27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H2,33,34,39)
InChIKeyMPFJYMLAUUROEX-UHFFFAOYSA-N
MW537.55 g/mol
LogP4.42
Rot. Bonds5

About 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44548047) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44548047
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Name1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C27H26F3N7O2/c1-18(38)35-9-11-36(12-10-35)24-6-5-21(15-31-24)19-7-8-37-23(16-32-25(37)14-19)20-3-2-4-22(13-20)34-26(39)33-17-27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H2,33,34,39)
InChIKeyMPFJYMLAUUROEX-UHFFFAOYSA-N
XLogP4.42
TPSA94.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44548047) is 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(=O)N1CCN(c2ccc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MPFJYMLAUUROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-18(38)35-9-11-36(12-10-35)24-6-5-21(15-31-24)19-7-8-37-23(16-32-25(37)14-19)20-3-2-4-22(13-20)34-26(39)33-17-27(28,29)30/h2-8,13-16H,9-12,17H2,1H3,(H2,33,34,39).
What are the key properties of 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 537.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44548047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).