methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate

C30H33ClFN5O2S — CID 174067765

IUPACmethyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1c1cc2c(SC)nc3c(F)c(-c4cccc(C)c4Cl)ncc3c2n1[C@H]1[C@@H](CN)C[C@@H]1C
InChIInChI=1S/C30H33ClFN5O2S/c1-15-7-5-8-18(23(15)31)25-24(32)26-20(14-34-25)28-19(29(35-26)40-4)12-22(21-9-6-10-36(21)30(38)39-3)37(28)27-16(2)11-17(27)13-33/h5,7-8,12,14,16-17,21,27H,6,9-11,13,33H2,1-4H3/t16-,17+,21+,27+/m0/s1
InChIKeyPYAAPIWPGXFVPU-FFBUTYRUSA-N
MW582.15 g/mol
LogP7.13
Rot. Bonds5

About methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate

methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 174067765) has the molecular formula C30H33ClFN5O2S and a molecular weight of 582.15 g/mol. Its IUPAC name is methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
PubChem CID174067765
Molecular FormulaC30H33ClFN5O2S
Molecular Weight582.15 g/mol
Exact Mass581.20
IUPAC Namemethyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H]1c1cc2c(SC)nc3c(F)c(-c4cccc(C)c4Cl)ncc3c2n1[C@H]1[C@@H](CN)C[C@@H]1C
InChIInChI=1S/C30H33ClFN5O2S/c1-15-7-5-8-18(23(15)31)25-24(32)26-20(14-34-25)28-19(29(35-26)40-4)12-22(21-9-6-10-36(21)30(38)39-3)37(28)27-16(2)11-17(27)13-33/h5,7-8,12,14,16-17,21,27H,6,9-11,13,33H2,1-4H3/t16-,17+,21+,27+/m0/s1
InChIKeyPYAAPIWPGXFVPU-FFBUTYRUSA-N
XLogP7.13
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.15
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate (CID 174067765) is methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CCC[C@@H]1c1cc2c(SC)nc3c(F)c(-c4cccc(C)c4Cl)ncc3c2n1[C@H]1[C@@H](CN)C[C@@H]1C.
What is the InChIKey of methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PYAAPIWPGXFVPU-FFBUTYRUSA-N. The full InChI is InChI=1S/C30H33ClFN5O2S/c1-15-7-5-8-18(23(15)31)25-24(32)26-20(14-34-25)28-19(29(35-26)40-4)12-22(21-9-6-10-36(21)30(38)39-3)37(28)27-16(2)11-17(27)13-33/h5,7-8,12,14,16-17,21,27H,6,9-11,13,33H2,1-4H3/t16-,17+,21+,27+/m0/s1.
What are the key properties of methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate?
methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 582.15 g/mol, XLogP of 7.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-7-(2-chloro-3-methylphenyl)-6-fluoro-4-methylsulfanylpyrrolo[3,2-c][1,6]naphthyridin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174067765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).