1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C22H18F3N5O2 — CID 44547307

IUPAC1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CO)cn4)ccn23)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)13-28-21(32)29-17-3-1-2-16(8-17)19-11-27-20-9-15(6-7-30(19)20)18-5-4-14(12-31)10-26-18/h1-11,31H,12-13H2,(H2,28,29,32)
InChIKeyNBZBEZQNNHINQM-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.24
Rot. Bonds5

About 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 44547307) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID44547307
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC Name1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CO)cn4)ccn23)c1
InChIInChI=1S/C22H18F3N5O2/c23-22(24,25)13-28-21(32)29-17-3-1-2-16(8-17)19-11-27-20-9-15(6-7-30(19)20)18-5-4-14(12-31)10-26-18/h1-11,31H,12-13H2,(H2,28,29,32)
InChIKeyNBZBEZQNNHINQM-UHFFFAOYSA-N
XLogP4.24
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 44547307) is 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(-c4ccc(CO)cn4)ccn23)c1.
What is the InChIKey of 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is NBZBEZQNNHINQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c23-22(24,25)13-28-21(32)29-17-3-1-2-16(8-17)19-11-27-20-9-15(6-7-30(19)20)18-5-4-14(12-31)10-26-18/h1-11,31H,12-13H2,(H2,28,29,32).
What are the key properties of 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 441.41 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[5-(hydroxymethyl)-2-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 44547307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).