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

C28H33ClF3N7O4 — CID 134326129

IUPAC(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc(Cl)c2C(F)(F)F)C3)N(C)C1
InChIInChI=1S/C28H33ClF3N7O4/c1-36-14-19(42-2)12-18(36)16-43-26-34-22-15-37(23-5-3-4-21(29)24(23)28(30,31)32)9-7-20(22)25(35-26)38-10-11-39(27(40)41)17(13-38)6-8-33/h3-5,17-19H,6-7,9-16H2,1-2H3,(H,40,41)/t17-,18-,19+/m0/s1
InChIKeyCWOFHRAZFOSKFP-GBESFXJTSA-N
MW624.06 g/mol
LogP3.89
Rot. Bonds7

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

(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 134326129) has the molecular formula C28H33ClF3N7O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID134326129
Molecular FormulaC28H33ClF3N7O4
Molecular Weight624.06 g/mol
Exact Mass623.22
IUPAC Name(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc(Cl)c2C(F)(F)F)C3)N(C)C1
InChIInChI=1S/C28H33ClF3N7O4/c1-36-14-19(42-2)12-18(36)16-43-26-34-22-15-37(23-5-3-4-21(29)24(23)28(30,31)32)9-7-20(22)25(35-26)38-10-11-39(27(40)41)17(13-38)6-8-33/h3-5,17-19H,6-7,9-16H2,1-2H3,(H,40,41)/t17-,18-,19+/m0/s1
InChIKeyCWOFHRAZFOSKFP-GBESFXJTSA-N
XLogP3.89
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 134326129) is (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(C(=O)O)[C@@H](CC#N)C4)n2)CCN(c2cccc(Cl)c2C(F)(F)F)C3)N(C)C1.
What is the InChIKey of (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is CWOFHRAZFOSKFP-GBESFXJTSA-N. The full InChI is InChI=1S/C28H33ClF3N7O4/c1-36-14-19(42-2)12-18(36)16-43-26-34-22-15-37(23-5-3-4-21(29)24(23)28(30,31)32)9-7-20(22)25(35-26)38-10-11-39(27(40)41)17(13-38)6-8-33/h3-5,17-19H,6-7,9-16H2,1-2H3,(H,40,41)/t17-,18-,19+/m0/s1.
What are the key properties of (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 624.06 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 134326129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).