1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C22H16F6N6O2 — CID 86766790

IUPAC1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc(CO)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C22H16F6N6O2/c23-21(24,25)11-31-20(36)32-15-6-12(10-35)5-14(7-15)17-9-30-18-8-13(2-4-34(17)18)16-1-3-29-19(33-16)22(26,27)28/h1-9,35H,10-11H2,(H2,31,32,36)
InChIKeyATXXDEHFKKXQLH-UHFFFAOYSA-N
MW510.40 g/mol
LogP4.65
Rot. Bonds5

About 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766790) has the molecular formula C22H16F6N6O2 and a molecular weight of 510.40 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766790
Molecular FormulaC22H16F6N6O2
Molecular Weight510.40 g/mol
Exact Mass510.12
IUPAC Name1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESO=C(NCC(F)(F)F)Nc1cc(CO)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1
InChIInChI=1S/C22H16F6N6O2/c23-21(24,25)11-31-20(36)32-15-6-12(10-35)5-14(7-15)17-9-30-18-8-13(2-4-34(17)18)16-1-3-29-19(33-16)22(26,27)28/h1-9,35H,10-11H2,(H2,31,32,36)
InChIKeyATXXDEHFKKXQLH-UHFFFAOYSA-N
XLogP4.65
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.40
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766790) is 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is O=C(NCC(F)(F)F)Nc1cc(CO)cc(-c2cnc3cc(-c4ccnc(C(F)(F)F)n4)ccn23)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is ATXXDEHFKKXQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N6O2/c23-21(24,25)11-31-20(36)32-15-6-12(10-35)5-14(7-15)17-9-30-18-8-13(2-4-34(17)18)16-1-3-29-19(33-16)22(26,27)28/h1-9,35H,10-11H2,(H2,31,32,36).
What are the key properties of 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 510.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-5-[7-[2-(trifluoromethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).