(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C27H32F3N7O3 — CID 166746432

IUPAC(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C27H32F3N7O3/c1-34-11-5-8-20(34)17-40-25-32-21-16-36(14-18-6-3-2-4-7-18)23(27(28,29)30)22(21)24(33-25)35-12-13-37(26(38)39)19(15-35)9-10-31/h2-4,6-7,19-20,23H,5,8-9,11-17H2,1H3,(H,38,39)/t19-,20-,23?/m0/s1
InChIKeyOGAYXVKZPLWWKH-ZXTYOHMPSA-N
MW559.59 g/mol
LogP3.65
Rot. Bonds7

About (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 166746432) has the molecular formula C27H32F3N7O3 and a molecular weight of 559.59 g/mol. Its IUPAC name is (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID166746432
Molecular FormulaC27H32F3N7O3
Molecular Weight559.59 g/mol
Exact Mass559.25
IUPAC Name(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2
InChIInChI=1S/C27H32F3N7O3/c1-34-11-5-8-20(34)17-40-25-32-21-16-36(14-18-6-3-2-4-7-18)23(27(28,29)30)22(21)24(33-25)35-12-13-37(26(38)39)19(15-35)9-10-31/h2-4,6-7,19-20,23H,5,8-9,11-17H2,1H3,(H,38,39)/t19-,20-,23?/m0/s1
InChIKeyOGAYXVKZPLWWKH-ZXTYOHMPSA-N
XLogP3.65
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 166746432) is (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)C(C(F)(F)F)N(Cc1ccccc1)C2.
What is the InChIKey of (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is OGAYXVKZPLWWKH-ZXTYOHMPSA-N. The full InChI is InChI=1S/C27H32F3N7O3/c1-34-11-5-8-20(34)17-40-25-32-21-16-36(14-18-6-3-2-4-7-18)23(27(28,29)30)22(21)24(33-25)35-12-13-37(26(38)39)19(15-35)9-10-31/h2-4,6-7,19-20,23H,5,8-9,11-17H2,1H3,(H,38,39)/t19-,20-,23?/m0/s1.
What are the key properties of (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 559.59 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 166746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).