(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

C25H26F3N5O3 — CID 93134865

IUPAC(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
SMILESCC(C)[C@@H](C(=O)NCc1ccccn1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C25H26F3N5O3/c1-14(2)21(22(34)30-12-15-8-6-7-11-29-15)33-13-18-19(23(33)35)20(31-24(36)32(18)3)16-9-4-5-10-17(16)25(26,27)28/h4-11,14,20-21H,12-13H2,1-3H3,(H,30,34)(H,31,36)/t20-,21-/m0/s1
InChIKeyXDITXZGYLZMGAJ-SFTDATJTSA-N
MW501.51 g/mol
LogP3.23
Rot. Bonds6

About (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

(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 (PubChem CID 93134865) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93134865
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name(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
SMILESCC(C)[C@@H](C(=O)NCc1ccccn1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C
InChIInChI=1S/C25H26F3N5O3/c1-14(2)21(22(34)30-12-15-8-6-7-11-29-15)33-13-18-19(23(33)35)20(31-24(36)32(18)3)16-9-4-5-10-17(16)25(26,27)28/h4-11,14,20-21H,12-13H2,1-3H3,(H,30,34)(H,31,36)/t20-,21-/m0/s1
InChIKeyXDITXZGYLZMGAJ-SFTDATJTSA-N
XLogP3.23
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@@H](C(=O)NCc1ccccn1)N1CC2=C(C1=O)[C@H](c1ccccc1C(F)(F)F)NC(=O)N2C.
What is the InChIKey of (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?
The InChIKey is XDITXZGYLZMGAJ-SFTDATJTSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-14(2)21(22(34)30-12-15-8-6-7-11-29-15)33-13-18-19(23(33)35)20(31-24(36)32(18)3)16-9-4-5-10-17(16)25(26,27)28/h4-11,14,20-21H,12-13H2,1-3H3,(H,30,34)(H,31,36)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.51 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93134865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).