ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

C28H37ClFN5O6 — CID 143250949

IUPACethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC.COC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Cl)c2c(=O)[nH]c(=O)n(C)c12
InChIInChI=1S/C26H31ClFN5O6.C2H6/c1-26(2,3)39-25(37)29-16-7-6-10-32(13-16)22-18(23(35)38-5)19-20(21(34)30-24(36)31(19)4)33(22)12-14-11-15(28)8-9-17(14)27;1-2/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,29,37)(H,30,34,36);1-2H3/t16-;/m1./s1
InChIKeyIFXXRBJCAJCIJQ-PKLMIRHRSA-N
MW594.08 g/mol
LogP4.18
Rot. Bonds5

About ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate

ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 143250949) has the molecular formula C28H37ClFN5O6 and a molecular weight of 594.08 g/mol. Its IUPAC name is ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID143250949
Molecular FormulaC28H37ClFN5O6
Molecular Weight594.08 g/mol
Exact Mass593.24
IUPAC Nameethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCC.COC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Cl)c2c(=O)[nH]c(=O)n(C)c12
InChIInChI=1S/C26H31ClFN5O6.C2H6/c1-26(2,3)39-25(37)29-16-7-6-10-32(13-16)22-18(23(35)38-5)19-20(21(34)30-24(36)31(19)4)33(22)12-14-11-15(28)8-9-17(14)27;1-2/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,29,37)(H,30,34,36);1-2H3/t16-;/m1./s1
InChIKeyIFXXRBJCAJCIJQ-PKLMIRHRSA-N
XLogP4.18
TPSA127.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.08
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid;methyl 3-[(2-chloro-5-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylate
CID 157053188
tert-butyl N-[1-[5-[(2-chloro-5-fluorophenyl)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 91148907
tert-butyl N-[(3R)-1-[3-acetyl-1-[(2-chlorophenyl)methyl]-5-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-2-yl]piperidin-3-yl]carbamate
CID 143310361
tert-butyl N-[(3R)-1-[3-[(2-chloro-5-fluorophenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c][1,6]naphthyridin-2-yl]piperidin-3-yl]carbamate
CID 58874218
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-3-methyl-2,4-dioxo-7-(2H-tetrazol-5-yl)-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 11606787
4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
tert-butyl N-[1-[7-[(5-fluoro-2-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 142901087
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 58874291
tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2,4-dioxo-1H-pyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-7-cyano-3-methyl-2-methylsulfonyl-4-oxopyrrolo[3,2-d]pyrimidin-6-yl]piperidin-3-yl]carbamate
CID 158410336
5-[(2-chloro-5-fluorophenyl)methyl]-6-[(3R)-3-ethylpiperidin-1-yl]-3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxamide
CID 143250902
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-2-(dimethylsulfamoyl)-5-formylpyrazol-3-yl]piperidin-3-yl]carbamate;4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 161389669
tert-butyl N-[(3R)-1-[4-[(2-bromo-5-fluorophenyl)methyl]-6-methyl-5-oxo-1,2,4-triazin-3-yl]piperidin-3-yl]carbamate
CID 58328539

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 143250949) is ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is CC.COC(=O)c1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)n(Cc2cc(F)ccc2Cl)c2c(=O)[nH]c(=O)n(C)c12.
What is the InChIKey of ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is IFXXRBJCAJCIJQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C26H31ClFN5O6.C2H6/c1-26(2,3)39-25(37)29-16-7-6-10-32(13-16)22-18(23(35)38-5)19-20(21(34)30-24(36)31(19)4)33(22)12-14-11-15(28)8-9-17(14)27;1-2/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,29,37)(H,30,34,36);1-2H3/t16-;/m1./s1.
What are the key properties of ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 594.08 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-6-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 143250949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).