1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C26H26F3N7O2 — CID 44547002

IUPAC1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCC(n2cc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C26H26F3N7O2/c1-17(37)34-8-6-22(7-9-34)36-15-20(13-32-36)18-5-10-35-23(14-30-24(35)12-18)19-3-2-4-21(11-19)33-25(38)31-16-26(27,28)29/h2-5,10-15,22H,6-9,16H2,1H3,(H2,31,33,38)
InChIKeyGZPODFUYQLEYLB-UHFFFAOYSA-N
MW525.54 g/mol
LogP4.73
Rot. Bonds5

About 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547002) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547002
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC Name1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(=O)N1CCC(n2cc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1
InChIInChI=1S/C26H26F3N7O2/c1-17(37)34-8-6-22(7-9-34)36-15-20(13-32-36)18-5-10-35-23(14-30-24(35)12-18)19-3-2-4-21(11-19)33-25(38)31-16-26(27,28)29/h2-5,10-15,22H,6-9,16H2,1H3,(H2,31,33,38)
InChIKeyGZPODFUYQLEYLB-UHFFFAOYSA-N
XLogP4.73
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547002) is 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(=O)N1CCC(n2cc(-c3ccn4c(-c5cccc(NC(=O)NCC(F)(F)F)c5)cnc4c3)cn2)CC1.
What is the InChIKey of 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is GZPODFUYQLEYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c1-17(37)34-8-6-22(7-9-34)36-15-20(13-32-36)18-5-10-35-23(14-30-24(35)12-18)19-3-2-4-21(11-19)33-25(38)31-16-26(27,28)29/h2-5,10-15,22H,6-9,16H2,1H3,(H2,31,33,38).
What are the key properties of 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 525.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).