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

C21H16F3N5O — CID 44546692

IUPAC1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h1-12H,13H2,(H2,27,28,30)
InChIKeyKPVANHBTOHTGQY-UHFFFAOYSA-N
MW411.39 g/mol
LogP4.75
Rot. Bonds4

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

1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44546692) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44546692
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC Name1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1
InChIInChI=1S/C21H16F3N5O/c22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h1-12H,13H2,(H2,27,28,30)
InChIKeyKPVANHBTOHTGQY-UHFFFAOYSA-N
XLogP4.75
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 447721
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44546692) is 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccccn4)ccn23)c1.
What is the InChIKey of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is KPVANHBTOHTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c22-21(23,24)13-27-20(30)28-16-5-3-4-15(10-16)18-12-26-19-11-14(7-9-29(18)19)17-6-1-2-8-25-17/h1-12H,13H2,(H2,27,28,30).
What are the key properties of 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 411.39 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(7-pyridin-2-ylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).