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

C21H25F3N4O3 — CID 93134686

IUPAC(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N1CC2=C(C1=O)[C@H](c1ccc(C(F)(F)F)cc1)NC(=O)N2C
InChIInChI=1S/C21H25F3N4O3/c1-11(2)9-25-18(29)12(3)28-10-15-16(19(28)30)17(26-20(31)27(15)4)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,29)(H,26,31)/t12-,17-/m0/s1
InChIKeyBDMYREBSNDYRDQ-SJCJKPOMSA-N
MW438.45 g/mol
LogP2.66
Rot. Bonds5

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

(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide (PubChem CID 93134686) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide
PubChem CID93134686
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@H](C)N1CC2=C(C1=O)[C@H](c1ccc(C(F)(F)F)cc1)NC(=O)N2C
InChIInChI=1S/C21H25F3N4O3/c1-11(2)9-25-18(29)12(3)28-10-15-16(19(28)30)17(26-20(31)27(15)4)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,29)(H,26,31)/t12-,17-/m0/s1
InChIKeyBDMYREBSNDYRDQ-SJCJKPOMSA-N
XLogP2.66
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide with MolForge

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Related Compounds

2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-3-phenylpropanamide
CID 42818727
N-cyclopropyl-2-[1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylacetamide
CID 42818696
4-methyl-2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)pentanamide
CID 42818648
(4R)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202165
(4S)-6-cyclopropyl-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202164
(2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134698
(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93004822
(4S)-6-[(4-fluorophenyl)methyl]-1-methyl-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115602
1-methyl-6-(2-piperidin-1-ylethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4682813
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
(4R)-1-methyl-6-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202192
(2R)-2-[(4S)-1-ethyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)-2-phenylacetamide
CID 93134662

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide (CID 93134686) is (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@H](C)N1CC2=C(C1=O)[C@H](c1ccc(C(F)(F)F)cc1)NC(=O)N2C.
What is the InChIKey of (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is BDMYREBSNDYRDQ-SJCJKPOMSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-11(2)9-25-18(29)12(3)28-10-15-16(19(28)30)17(26-20(31)27(15)4)13-5-7-14(8-6-13)21(22,23)24/h5-8,11-12,17H,9-10H2,1-4H3,(H,25,29)(H,26,31)/t12-,17-/m0/s1.
What are the key properties of (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 438.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-1-methyl-2,5-dioxo-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 93134686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).