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

C33H37F3N8O3 — CID 134326270

IUPACbenzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccncc1C(F)(F)F)C2
InChIInChI=1S/C33H37F3N8O3/c1-41-14-5-8-25(41)22-46-31-39-28-20-42(29-10-13-38-18-27(29)33(34,35)36)15-11-26(28)30(40-31)43-16-17-44(24(19-43)9-12-37)32(45)47-21-23-6-3-2-4-7-23/h2-4,6-7,10,13,18,24-25H,5,8-9,11,14-17,19-22H2,1H3/t24?,25-/m0/s1
InChIKeyMDBFBIKYTRTZHW-BBMPLOMVSA-N
MW650.71 g/mol
LogP4.67
Rot. Bonds8

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

benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134326270) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134326270
Molecular FormulaC33H37F3N8O3
Molecular Weight650.71 g/mol
Exact Mass650.29
IUPAC Namebenzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccncc1C(F)(F)F)C2
InChIInChI=1S/C33H37F3N8O3/c1-41-14-5-8-25(41)22-46-31-39-28-20-42(29-10-13-38-18-27(29)33(34,35)36)15-11-26(28)30(40-31)43-16-17-44(24(19-43)9-12-37)32(45)47-21-23-6-3-2-4-7-23/h2-4,6-7,10,13,18,24-25H,5,8-9,11,14-17,19-22H2,1H3/t24?,25-/m0/s1
InChIKeyMDBFBIKYTRTZHW-BBMPLOMVSA-N
XLogP4.67
TPSA110.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.71
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-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 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134326270) is benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccncc1C(F)(F)F)C2.
What is the InChIKey of benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is MDBFBIKYTRTZHW-BBMPLOMVSA-N. The full InChI is InChI=1S/C33H37F3N8O3/c1-41-14-5-8-25(41)22-46-31-39-28-20-42(29-10-13-38-18-27(29)33(34,35)36)15-11-26(28)30(40-31)43-16-17-44(24(19-43)9-12-37)32(45)47-21-23-6-3-2-4-7-23/h2-4,6-7,10,13,18,24-25H,5,8-9,11,14-17,19-22H2,1H3/t24?,25-/m0/s1.
What are the key properties of benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 650.71 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-4-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134326270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).