(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide

C28H30F4N4O3 — CID 98259818

IUPAC(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
SMILESCCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](CC(C)C)C(=O)NCc1ccc(F)cc1)C2=O
InChIInChI=1S/C28H30F4N4O3/c1-4-35-22-15-36(21(13-16(2)3)25(37)33-14-17-9-11-18(29)12-10-17)26(38)23(22)24(34-27(35)39)19-7-5-6-8-20(19)28(30,31)32/h5-12,16,21,24H,4,13-15H2,1-3H3,(H,33,37)(H,34,39)/t21-,24+/m1/s1
InChIKeyQXOWOVVPGVFQNB-QPPBQGQZSA-N
MW546.57 g/mol
LogP4.76
Rot. Bonds8

About (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide

(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide (PubChem CID 98259818) has the molecular formula C28H30F4N4O3 and a molecular weight of 546.57 g/mol. Its IUPAC name is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
PubChem CID98259818
Molecular FormulaC28H30F4N4O3
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Name(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide
SMILESCCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](CC(C)C)C(=O)NCc1ccc(F)cc1)C2=O
InChIInChI=1S/C28H30F4N4O3/c1-4-35-22-15-36(21(13-16(2)3)25(37)33-14-17-9-11-18(29)12-10-17)26(38)23(22)24(34-27(35)39)19-7-5-6-8-20(19)28(30,31)32/h5-12,16,21,24H,4,13-15H2,1-3H3,(H,33,37)(H,34,39)/t21-,24+/m1/s1
InChIKeyQXOWOVVPGVFQNB-QPPBQGQZSA-N
XLogP4.76
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 46075315
4-methyl-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 42873685
(2S)-N-ethyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N,4-dimethylpentanamide
CID 93134845
(2S)-N-benzyl-2-[(4R)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methylpentanamide
CID 93004156
2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-methyl-N-prop-2-enylpentanamide
CID 46075319
(2S)-N-cyclopropyl-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methylbutanamide
CID 93134809
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 93134777
(2R)-2-[(4S)-4-(2,4-dimethylphenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 98260025
2-[1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 42818706
N-benzyl-2-[2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 46075443
N-[(4-fluorophenyl)methyl]-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93004506
(2S)-2-[(4S)-1-ethyl-2,5-dioxo-4-thiophen-3-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-fluorophenyl)-4-methylpentanamide
CID 93135130

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The IUPAC name of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide (CID 98259818) is (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide.
What is the SMILES notation for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The canonical SMILES for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide is CCN1C(=O)N[C@@H](c2ccccc2C(F)(F)F)C2=C1CN([C@H](CC(C)C)C(=O)NCc1ccc(F)cc1)C2=O.
What is the InChIKey of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
The InChIKey is QXOWOVVPGVFQNB-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H30F4N4O3/c1-4-35-22-15-36(21(13-16(2)3)25(37)33-14-17-9-11-18(29)12-10-17)26(38)23(22)24(34-27(35)39)19-7-5-6-8-20(19)28(30,31)32/h5-12,16,21,24H,4,13-15H2,1-3H3,(H,33,37)(H,34,39)/t21-,24+/m1/s1.
What are the key properties of (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide?
(2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide has a molecular weight of 546.57 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-fluorophenyl)methyl]-4-methylpentanamide is sourced from PubChem (CID 98259818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).