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

C36H37F2N7O3 — CID 134340360

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37F2N7O3/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25/h1-12,27-28,40H,13-14,16-24H2/t27-,28-/m0/s1
InChIKeyDALNFCVWCNWHIU-NSOVKSMOSA-N
MW653.73 g/mol
LogP5.31
Rot. Bonds8

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

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134340360) has the molecular formula C36H37F2N7O3 and a molecular weight of 653.73 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134340360
Molecular FormulaC36H37F2N7O3
Molecular Weight653.73 g/mol
Exact Mass653.29
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H37F2N7O3/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25/h1-12,27-28,40H,13-14,16-24H2/t27-,28-/m0/s1
InChIKeyDALNFCVWCNWHIU-NSOVKSMOSA-N
XLogP5.31
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134340360) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is N#CC[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DALNFCVWCNWHIU-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H37F2N7O3/c37-36(38)19-27(40-24-36)23-47-34-41-31-21-43(32-12-6-10-26-9-4-5-11-29(26)32)16-14-30(31)33(42-34)44-17-18-45(28(20-44)13-15-39)35(46)48-22-25-7-2-1-3-8-25/h1-12,27-28,40H,13-14,16-24H2/t27-,28-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 653.73 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134340360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).