(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C22H22F4N6O2S — CID 134325714

IUPAC(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc(F)c1C(F)(F)F)C2
InChIInChI=1S/C22H22F4N6O2S/c1-35-20-28-16-12-30(17-4-2-3-15(23)18(17)22(24,25)26)8-6-14(16)19(29-20)31-9-10-32(21(33)34)13(11-31)5-7-27/h2-4,13H,5-6,8-12H2,1H3,(H,33,34)/t13-/m0/s1
InChIKeyFOFHJKPSGYNWJU-ZDUSSCGKSA-N
MW510.52 g/mol
LogP4.00
Rot. Bonds4

About (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 134325714) has the molecular formula C22H22F4N6O2S and a molecular weight of 510.52 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID134325714
Molecular FormulaC22H22F4N6O2S
Molecular Weight510.52 g/mol
Exact Mass510.15
IUPAC Name(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc(F)c1C(F)(F)F)C2
InChIInChI=1S/C22H22F4N6O2S/c1-35-20-28-16-12-30(17-4-2-3-15(23)18(17)22(24,25)26)8-6-14(16)19(29-20)31-9-10-32(21(33)34)13(11-31)5-7-27/h2-4,13H,5-6,8-12H2,1H3,(H,33,34)/t13-/m0/s1
InChIKeyFOFHJKPSGYNWJU-ZDUSSCGKSA-N
XLogP4.00
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 134325714) is (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CSc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCN(c1cccc(F)c1C(F)(F)F)C2.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is FOFHJKPSGYNWJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F4N6O2S/c1-35-20-28-16-12-30(17-4-2-3-15(23)18(17)22(24,25)26)8-6-14(16)19(29-20)31-9-10-32(21(33)34)13(11-31)5-7-27/h2-4,13H,5-6,8-12H2,1H3,(H,33,34)/t13-/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134325714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).