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

C25H23F3N4O2 — CID 44549024

IUPAC1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(O)c1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C25H23F3N4O2/c1-24(2,34)19-7-3-5-16(11-19)17-9-10-32-21(14-29-22(32)13-17)18-6-4-8-20(12-18)31-23(33)30-15-25(26,27)28/h3-14,34H,15H2,1-2H3,(H2,30,31,33)
InChIKeyMNAZRVJESCCZFQ-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.58
Rot. Bonds5

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

1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44549024) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44549024
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESCC(C)(O)c1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1
InChIInChI=1S/C25H23F3N4O2/c1-24(2,34)19-7-3-5-16(11-19)17-9-10-32-21(14-29-22(32)13-17)18-6-4-8-20(12-18)31-23(33)30-15-25(26,27)28/h3-14,34H,15H2,1-2H3,(H2,30,31,33)
InChIKeyMNAZRVJESCCZFQ-UHFFFAOYSA-N
XLogP5.58
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44549024) is 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is CC(C)(O)c1cccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)c1.
What is the InChIKey of 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is MNAZRVJESCCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-24(2,34)19-7-3-5-16(11-19)17-9-10-32-21(14-29-22(32)13-17)18-6-4-8-20(12-18)31-23(33)30-15-25(26,27)28/h3-14,34H,15H2,1-2H3,(H2,30,31,33).
What are the key properties of 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 468.48 g/mol, XLogP of 5.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(2-hydroxypropan-2-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44549024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).