tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C38H50F3N9O4 — CID 138637924

IUPACtert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)C2)c1C(F)(F)F
InChIInChI=1S/C38H50F3N9O4/c1-24-19-30-28(20-43-50(30)31-10-6-7-18-52-31)33(32(24)38(39,40)41)47-15-12-27-29(22-47)44-35(53-23-26-9-8-14-46(26)5)45-34(27)48-16-17-49(25(21-48)11-13-42)36(51)54-37(2,3)4/h19-20,25-26,31H,6-12,14-18,21-23H2,1-5H3/t25-,26-,31?/m0/s1
InChIKeyBRRUQGVTSSBOAA-WKEDTZOBSA-N
MW753.87 g/mol
LogP6.23
Rot. Bonds7

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

tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 138637924) has the molecular formula C38H50F3N9O4 and a molecular weight of 753.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID138637924
Molecular FormulaC38H50F3N9O4
Molecular Weight753.87 g/mol
Exact Mass753.39
IUPAC Nametert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)C2)c1C(F)(F)F
InChIInChI=1S/C38H50F3N9O4/c1-24-19-30-28(20-43-50(30)31-10-6-7-18-52-31)33(32(24)38(39,40)41)47-15-12-27-29(22-47)44-35(53-23-26-9-8-14-46(26)5)45-34(27)48-16-17-49(25(21-48)11-13-42)36(51)54-37(2,3)4/h19-20,25-26,31H,6-12,14-18,21-23H2,1-5H3/t25-,26-,31?/m0/s1
InChIKeyBRRUQGVTSSBOAA-WKEDTZOBSA-N
XLogP6.23
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.87
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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 tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 138637924) is tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc2c(cnn2C2CCCCO2)c(N2CCc3c(nc(OC[C@@H]4CCCN4C)nc3N3CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C3)C2)c1C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is BRRUQGVTSSBOAA-WKEDTZOBSA-N. The full InChI is InChI=1S/C38H50F3N9O4/c1-24-19-30-28(20-43-50(30)31-10-6-7-18-52-31)33(32(24)38(39,40)41)47-15-12-27-29(22-47)44-35(53-23-26-9-8-14-46(26)5)45-34(27)48-16-17-49(25(21-48)11-13-42)36(51)54-37(2,3)4/h19-20,25-26,31H,6-12,14-18,21-23H2,1-5H3/t25-,26-,31?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 753.87 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(cyanomethyl)-4-[7-[6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 138637924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).