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

C36H40F3N7O3 — CID 155348657

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1C1(Oc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2ccccc2C(F)(F)F)C3)CC1
InChIInChI=1S/C36H40F3N7O3/c1-43-18-7-12-31(43)35(15-16-35)49-33-41-29-23-44(30-11-6-5-10-28(30)36(37,38)39)19-14-27(29)32(42-33)45-20-21-46(26(22-45)13-17-40)34(47)48-24-25-8-3-2-4-9-25/h2-6,8-11,26,31H,7,12-16,18-24H2,1H3/t26-,31-/m0/s1
InChIKeyPKNYVICJKSOMBG-HVNZXBJASA-N
MW675.76 g/mol
LogP5.80
Rot. Bonds8

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

benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155348657) has the molecular formula C36H40F3N7O3 and a molecular weight of 675.76 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155348657
Molecular FormulaC36H40F3N7O3
Molecular Weight675.76 g/mol
Exact Mass675.31
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCN1CCC[C@H]1C1(Oc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2ccccc2C(F)(F)F)C3)CC1
InChIInChI=1S/C36H40F3N7O3/c1-43-18-7-12-31(43)35(15-16-35)49-33-41-29-23-44(30-11-6-5-10-28(30)36(37,38)39)19-14-27(29)32(42-33)45-20-21-46(26(22-45)13-17-40)34(47)48-24-25-8-3-2-4-9-25/h2-6,8-11,26,31H,7,12-16,18-24H2,1H3/t26-,31-/m0/s1
InChIKeyPKNYVICJKSOMBG-HVNZXBJASA-N
XLogP5.80
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.76
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-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-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155348657) is benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-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-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1C1(Oc2nc3c(c(N4CCN(C(=O)OCc5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2ccccc2C(F)(F)F)C3)CC1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is PKNYVICJKSOMBG-HVNZXBJASA-N. The full InChI is InChI=1S/C36H40F3N7O3/c1-43-18-7-12-31(43)35(15-16-35)49-33-41-29-23-44(30-11-6-5-10-28(30)36(37,38)39)19-14-27(29)32(42-33)45-20-21-46(26(22-45)13-17-40)34(47)48-24-25-8-3-2-4-9-25/h2-6,8-11,26,31H,7,12-16,18-24H2,1H3/t26-,31-/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 675.76 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]oxy-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).