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

C41H49F2N9O4 — CID 155678981

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3CC(F)F)nc2N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1
InChIInChI=1S/C41H49F2N9O4/c1-28-12-13-35-33(22-45-52(35)37-11-5-6-21-54-37)38(28)49-18-15-32-34(24-49)46-40(55-27-31-10-7-17-48(31)25-36(42)43)47-39(32)50-19-20-51(30(23-50)14-16-44)41(53)56-26-29-8-3-2-4-9-29/h2-4,8-9,12-13,22,30-31,36-37H,5-7,10-11,14-15,17-21,23-27H2,1H3/t30-,31-,37?/m0/s1
InChIKeyWLGATLMWISMQNX-YQKNXLFFSA-N
MW769.90 g/mol
LogP6.25
Rot. Bonds11

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

benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155678981) has the molecular formula C41H49F2N9O4 and a molecular weight of 769.90 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-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)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155678981
Molecular FormulaC41H49F2N9O4
Molecular Weight769.90 g/mol
Exact Mass769.39
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3CC(F)F)nc2N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1
InChIInChI=1S/C41H49F2N9O4/c1-28-12-13-35-33(22-45-52(35)37-11-5-6-21-54-37)38(28)49-18-15-32-34(24-49)46-40(55-27-31-10-7-17-48(31)25-36(42)43)47-39(32)50-19-20-51(30(23-50)14-16-44)41(53)56-26-29-8-3-2-4-9-29/h2-4,8-9,12-13,22,30-31,36-37H,5-7,10-11,14-15,17-21,23-27H2,1H3/t30-,31-,37?/m0/s1
InChIKeyWLGATLMWISMQNX-YQKNXLFFSA-N
XLogP6.25
TPSA125.11 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.90
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

Benzyl 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68178062
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132145218
2-[4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132145474
benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)pyridin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 132163652
benzyl 2-(cyanomethyl)-4-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326074
benzyl 2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[3-(trifluoromethyl)pyridin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326270
benzyl 2-(cyanomethyl)-4-[2-[(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 134326271
2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326290
(2S)-2-(cyanomethyl)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 138610937
2-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611131
2-[(2S)-4-[7-[5,6-dimethyl-1-(oxan-2-yl)indazol-4-yl]-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 138611351
(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-carboxylic acid
CID 138611359

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-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)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155678981) is benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-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)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-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)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1ccc2c(cnn2C2CCCCO2)c1N1CCc2c(nc(OC[C@@H]3CCCN3CC(F)F)nc2N2CCN(C(=O)OCc3ccccc3)[C@@H](CC#N)C2)C1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WLGATLMWISMQNX-YQKNXLFFSA-N. The full InChI is InChI=1S/C41H49F2N9O4/c1-28-12-13-35-33(22-45-52(35)37-11-5-6-21-54-37)38(28)49-18-15-32-34(24-49)46-40(55-27-31-10-7-17-48(31)25-36(42)43)47-39(32)50-19-20-51(30(23-50)14-16-44)41(53)56-26-29-8-3-2-4-9-29/h2-4,8-9,12-13,22,30-31,36-37H,5-7,10-11,14-15,17-21,23-27H2,1H3/t30-,31-,37?/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 769.90 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).