2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C21H16F6N4O3 — CID 91124841

IUPAC2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccnc(-c4c(OCC(F)(F)F)cccc4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)9-33-15-2-1-3-16(34-10-21(25,26)27)17(15)18-28-6-5-13(31-18)14-8-11-12(30-14)4-7-29-19(11)32/h1-3,5-6,8,30H,4,7,9-10H2,(H,29,32)
InChIKeyKIZXQRSJYFPNMC-UHFFFAOYSA-N
MW486.37 g/mol
LogP4.31
Rot. Bonds6

About 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 91124841) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
PubChem CID91124841
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccnc(-c4c(OCC(F)(F)F)cccc4OCC(F)(F)F)n3)cc21
InChIInChI=1S/C21H16F6N4O3/c22-20(23,24)9-33-15-2-1-3-16(34-10-21(25,26)27)17(15)18-28-6-5-13(31-18)14-8-11-12(30-14)4-7-29-19(11)32/h1-3,5-6,8,30H,4,7,9-10H2,(H,29,32)
InChIKeyKIZXQRSJYFPNMC-UHFFFAOYSA-N
XLogP4.31
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[2-[2-ethoxy-6-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-3,4,5,6-tetrahydro-2H-2,6-naphthyridin-1-one
CID 142916745
2-(2-pyridazin-4-ylpyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 163249894
2-(2-aminopyrimidin-4-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;hydrochloride
CID 11300081
2-[2-(5-bromo-2-propoxyphenyl)pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 11743246
2-[2-[2-[2-(trifluoromethoxy)phenyl]ethenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652967
N-[3-methyl-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl]acetamide
CID 10021484
[2-bromo-6-methoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenyl] benzoate
CID 10075321
2-[2-[3-(2-aminoacetyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 87959696
2-[2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1,1,1-trifluoropropan-2-one
CID 91031351
N-benzyl-2-[2-bromo-6-ethoxy-4-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)pyrimidin-2-yl]phenoxy]acetamide
CID 10053889
2-[2-[3-[C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 72652945
2-(2-pyridin-4-yl-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 16719968

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 91124841) is 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is O=C1NCCc2[nH]c(-c3ccnc(-c4c(OCC(F)(F)F)cccc4OCC(F)(F)F)n3)cc21.
What is the InChIKey of 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
The InChIKey is KIZXQRSJYFPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3/c22-20(23,24)9-33-15-2-1-3-16(34-10-21(25,26)27)17(15)18-28-6-5-13(31-18)14-8-11-12(30-14)4-7-29-19(11)32/h1-3,5-6,8,30H,4,7,9-10H2,(H,29,32).
What are the key properties of 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?
2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 486.37 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 91124841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).