2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

C28H30FN5O3 — CID 166452246

IUPAC2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cccc(F)c1-c1nccc2c1CN(c1cc(C3CCC3)cc(N3C[C@@H](N)C[C@H]3CO)n1)C2=O
InChIInChI=1S/C28H30FN5O3/c1-37-23-7-3-6-22(29)26(23)27-21-14-34(28(36)20(21)8-9-31-27)25-11-17(16-4-2-5-16)10-24(32-25)33-13-18(30)12-19(33)15-35/h3,6-11,16,18-19,35H,2,4-5,12-15,30H2,1H3/t18-,19-/m0/s1
InChIKeyFEWHSWAVZHWHMY-OALUTQOASA-N
MW503.58 g/mol
LogP3.62
Rot. Bonds6

About 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one

2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 166452246) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID166452246
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCOc1cccc(F)c1-c1nccc2c1CN(c1cc(C3CCC3)cc(N3C[C@@H](N)C[C@H]3CO)n1)C2=O
InChIInChI=1S/C28H30FN5O3/c1-37-23-7-3-6-22(29)26(23)27-21-14-34(28(36)20(21)8-9-31-27)25-11-17(16-4-2-5-16)10-24(32-25)33-13-18(30)12-19(33)15-35/h3,6-11,16,18-19,35H,2,4-5,12-15,30H2,1H3/t18-,19-/m0/s1
InChIKeyFEWHSWAVZHWHMY-OALUTQOASA-N
XLogP3.62
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 166452246) is 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is COc1cccc(F)c1-c1nccc2c1CN(c1cc(C3CCC3)cc(N3C[C@@H](N)C[C@H]3CO)n1)C2=O.
What is the InChIKey of 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is FEWHSWAVZHWHMY-OALUTQOASA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-37-23-7-3-6-22(29)26(23)27-21-14-34(28(36)20(21)8-9-31-27)25-11-17(16-4-2-5-16)10-24(32-25)33-13-18(30)12-19(33)15-35/h3,6-11,16,18-19,35H,2,4-5,12-15,30H2,1H3/t18-,19-/m0/s1.
What are the key properties of 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 503.58 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S,4S)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-4-cyclobutyl-2-pyridinyl]-4-(2-fluoro-6-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 166452246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).