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

C24H29F3N4O4 — CID 93134876

IUPAC(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C24H29F3N4O4/c1-13(2)20(21(32)28-11-14-7-6-10-35-14)31-12-17-18(22(31)33)19(29-23(34)30(17)3)15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,13-14,19-20H,6-7,10-12H2,1-3H3,(H,28,32)(H,29,34)/t14-,19+,20-/m1/s1
InChIKeyZWSVCBVJXORHCH-VOBQZIQPSA-N
MW494.51 g/mol
LogP2.82
Rot. Bonds6

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

(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (PubChem CID 93134876) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
PubChem CID93134876
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
SMILESCC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C24H29F3N4O4/c1-13(2)20(21(32)28-11-14-7-6-10-35-14)31-12-17-18(22(31)33)19(29-23(34)30(17)3)15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,13-14,19-20H,6-7,10-12H2,1-3H3,(H,28,32)(H,29,34)/t14-,19+,20-/m1/s1
InChIKeyZWSVCBVJXORHCH-VOBQZIQPSA-N
XLogP2.82
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-[(4R)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 99730109
(2S)-2-[(4S)-2,5-dioxo-1-prop-2-enyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 93135487
(2S)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(pyridin-2-ylmethyl)butanamide
CID 93134865
2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 42818646
2-[(4S)-1-ethyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93135021
(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
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
(2R)-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 98404434
N-(2-methoxyethyl)-2-[1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-phenylpropanamide
CID 42818763
1-methyl-6-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42873681
3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 128592950
(4R)-1-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004490

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide (CID 93134876) is (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C.
What is the InChIKey of (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
The InChIKey is ZWSVCBVJXORHCH-VOBQZIQPSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c1-13(2)20(21(32)28-11-14-7-6-10-35-14)31-12-17-18(22(31)33)19(29-23(34)30(17)3)15-8-4-5-9-16(15)24(25,26)27/h4-5,8-9,13-14,19-20H,6-7,10-12H2,1-3H3,(H,28,32)(H,29,34)/t14-,19+,20-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide?
(2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide has a molecular weight of 494.51 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(4S)-1-methyl-2,5-dioxo-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[[(2R)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 93134876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).