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(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

C21H19F2N5O2 — CID 167507131

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(F)cc2c1[C@]1(CCN(C)C1=O)N(Cc1cc3nc(N)c(F)cc3[nH]1)C2=O
InChIInChI=1S/C21H19F2N5O2/c1-10-5-11(22)6-13-17(10)21(3-4-27(2)20(21)30)28(19(13)29)9-12-7-15-16(25-12)8-14(23)18(24)26-15/h5-8,25H,3-4,9H2,1-2H3,(H2,24,26)/t21-/m0/s1
InChIKeyJIRHVLNBLLULRD-NRFANRHFSA-N
MW411.41 g/mol
LogP2.45
Rot. Bonds2

About (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione

(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 167507131) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID167507131
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(F)cc2c1[C@]1(CCN(C)C1=O)N(Cc1cc3nc(N)c(F)cc3[nH]1)C2=O
InChIInChI=1S/C21H19F2N5O2/c1-10-5-11(22)6-13-17(10)21(3-4-27(2)20(21)30)28(19(13)29)9-12-7-15-16(25-12)8-14(23)18(24)26-15/h5-8,25H,3-4,9H2,1-2H3,(H2,24,26)/t21-/m0/s1
InChIKeyJIRHVLNBLLULRD-NRFANRHFSA-N
XLogP2.45
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 167507131) is (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is Cc1cc(F)cc2c1[C@]1(CCN(C)C1=O)N(Cc1cc3nc(N)c(F)cc3[nH]1)C2=O.
What is the InChIKey of (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is JIRHVLNBLLULRD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c1-10-5-11(22)6-13-17(10)21(3-4-27(2)20(21)30)28(19(13)29)9-12-7-15-16(25-12)8-14(23)18(24)26-15/h5-8,25H,3-4,9H2,1-2H3,(H2,24,26)/t21-/m0/s1.
What are the key properties of (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
(3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 411.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(5-amino-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoro-1',4-dimethylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 167507131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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