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

C34H37ClF3N7O3 — CID 134340283

IUPACbenzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C34H37ClF3N7O3/c1-42-15-6-9-25(42)22-47-32-40-28-20-43(29-11-5-10-27(35)30(29)34(36,37)38)16-13-26(28)31(41-32)44-17-18-45(24(19-44)12-14-39)33(46)48-21-23-7-3-2-4-8-23/h2-5,7-8,10-11,24-25H,6,9,12-13,15-22H2,1H3/t24-,25-/m0/s1
InChIKeyOZJJLCUVPPQJGT-DQEYMECFSA-N
MW684.16 g/mol
LogP5.93
Rot. Bonds8

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

benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 134340283) has the molecular formula C34H37ClF3N7O3 and a molecular weight of 684.16 g/mol. Its IUPAC name is benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID134340283
Molecular FormulaC34H37ClF3N7O3
Molecular Weight684.16 g/mol
Exact Mass683.26
IUPAC Namebenzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2
InChIInChI=1S/C34H37ClF3N7O3/c1-42-15-6-9-25(42)22-47-32-40-28-20-43(29-11-5-10-27(35)30(29)34(36,37)38)16-13-26(28)31(41-32)44-17-18-45(24(19-44)12-14-39)33(46)48-21-23-7-3-2-4-8-23/h2-5,7-8,10-11,24-25H,6,9,12-13,15-22H2,1H3/t24-,25-/m0/s1
InChIKeyOZJJLCUVPPQJGT-DQEYMECFSA-N
XLogP5.93
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.16
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 138611145
CID 138611145
CID 138611470
CID 138611470
CID 146020603
CID 146020603
CID 156461318
CID 156461318
CID 165173784
CID 165173784
CID 155321704
CID 155321704
CID 162640684
CID 162640684
CID 132144911
CID 132144911
CID 138637765
CID 138637765
CID 141667596
CID 141667596
CID 132144928
CID 132144928
CID 132145218
CID 132145218

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 134340283) is benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cccc(Cl)c1C(F)(F)F)C2.
What is the InChIKey of benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is OZJJLCUVPPQJGT-DQEYMECFSA-N. The full InChI is InChI=1S/C34H37ClF3N7O3/c1-42-15-6-9-25(42)22-47-32-40-28-20-43(29-11-5-10-27(35)30(29)34(36,37)38)16-13-26(28)31(41-32)44-17-18-45(24(19-44)12-14-39)33(46)48-21-23-7-3-2-4-8-23/h2-5,7-8,10-11,24-25H,6,9,12-13,15-22H2,1H3/t24-,25-/m0/s1.
What are the key properties of benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 684.16 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 134340283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).