7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H26F3N5O — CID 159527957

IUPAC7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C28H26F3N5O/c1-16(2)21-7-5-6-8-22(21)25-32-14-20-13-24(37)36(27(20)34-25)17(3)18-9-11-19(12-10-18)26-33-23(15-35(26)4)28(29,30)31/h5-12,14-17H,13H2,1-4H3/t17-/m0/s1
InChIKeyBSKLJUMYAJEZRP-KRWDZBQOSA-N
MW505.54 g/mol
LogP6.34
Rot. Bonds5

About 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 159527957) has the molecular formula C28H26F3N5O and a molecular weight of 505.54 g/mol. Its IUPAC name is 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID159527957
Molecular FormulaC28H26F3N5O
Molecular Weight505.54 g/mol
Exact Mass505.21
IUPAC Name7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2
InChIInChI=1S/C28H26F3N5O/c1-16(2)21-7-5-6-8-22(21)25-32-14-20-13-24(37)36(27(20)34-25)17(3)18-9-11-19(12-10-18)26-33-23(15-35(26)4)28(29,30)31/h5-12,14-17H,13H2,1-4H3/t17-/m0/s1
InChIKeyBSKLJUMYAJEZRP-KRWDZBQOSA-N
XLogP6.34
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.54
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 159527957) is 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccccc1-c1ncc2c(n1)N([C@@H](C)c1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)C2.
What is the InChIKey of 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is BSKLJUMYAJEZRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26F3N5O/c1-16(2)21-7-5-6-8-22(21)25-32-14-20-13-24(37)36(27(20)34-25)17(3)18-9-11-19(12-10-18)26-33-23(15-35(26)4)28(29,30)31/h5-12,14-17H,13H2,1-4H3/t17-/m0/s1.
What are the key properties of 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 505.54 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 159527957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).