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

C27H21F4N5O2 — CID 167507134

IUPAC(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(N)nc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3cc(F)c(F)cc3F)C4=O)cc12
InChIInChI=1S/C27H21F4N5O2/c1-13-6-23(32)34-24-17(13)9-16(33-24)12-36-25(37)18-8-15(28)2-3-19(18)27(36)4-5-35(26(27)38)11-14-7-21(30)22(31)10-20(14)29/h2-3,6-10H,4-5,11-12H2,1H3,(H3,32,33,34)/t27-/m0/s1
InChIKeyCBXANBAMKYLGHF-MHZLTWQESA-N
MW523.49 g/mol
LogP4.29
Rot. Bonds4

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

(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (PubChem CID 167507134) has the molecular formula C27H21F4N5O2 and a molecular weight of 523.49 g/mol. Its IUPAC name is (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.

Molecular Properties

Compound Name(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
PubChem CID167507134
Molecular FormulaC27H21F4N5O2
Molecular Weight523.49 g/mol
Exact Mass523.16
IUPAC Name(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
SMILESCc1cc(N)nc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3cc(F)c(F)cc3F)C4=O)cc12
InChIInChI=1S/C27H21F4N5O2/c1-13-6-23(32)34-24-17(13)9-16(33-24)12-36-25(37)18-8-15(28)2-3-19(18)27(36)4-5-35(26(27)38)11-14-7-21(30)22(31)10-20(14)29/h2-3,6-10H,4-5,11-12H2,1H3,(H3,32,33,34)/t27-/m0/s1
InChIKeyCBXANBAMKYLGHF-MHZLTWQESA-N
XLogP4.29
TPSA95.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[[6-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 169003729
[2-[[(1S)-5-fluoro-2',3-dioxo-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-1,3'-pyrrolidine]-2-yl]methyl]-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]carbamic acid
CID 174143971
(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
(3R)-7-chloro-1'-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175867962
(3S)-2-[[5-chloro-6-fluoro-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-fluoro-1'-methylspiro[isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 169003719
6-amino-2-[(5-fluoro-2-methylphenyl)methyl]-3H-isoindol-1-one
CID 105374797
1-[(2,4,5-trifluorophenyl)methyl]-1,3,5-triazinane-2,4-dione
CID 175737622
5-[(2,5-difluorophenyl)methyl]-3-ethyl-2-(4-fluorophenyl)-6,7-dihydroimidazo[4,5-c]pyridin-4-one
CID 70916373
3-ethyl-1-[(5-fluoro-2-methylphenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 105375827
1-[(2-amino-4-fluorophenyl)methyl]-5-methylazepan-2-one
CID 64770583
4-(4-fluoro-2-methylphenyl)-2-methylsulfanyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 141065190
1'-but-2-ynyl-6-fluorospiro[2H-isoindole-3,3'-pyrrolidine]-1,2'-dione
CID 175995912

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The IUPAC name of (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione (CID 167507134) is (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione.
What is the SMILES notation for (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The canonical SMILES for (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is Cc1cc(N)nc2[nH]c(CN3C(=O)c4cc(F)ccc4[C@]34CCN(Cc3cc(F)c(F)cc3F)C4=O)cc12.
What is the InChIKey of (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
The InChIKey is CBXANBAMKYLGHF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H21F4N5O2/c1-13-6-23(32)34-24-17(13)9-16(33-24)12-36-25(37)18-8-15(28)2-3-19(18)27(36)4-5-35(26(27)38)11-14-7-21(30)22(31)10-20(14)29/h2-3,6-10H,4-5,11-12H2,1H3,(H3,32,33,34)/t27-/m0/s1.
What are the key properties of (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione?
(3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione has a molecular weight of 523.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(6-amino-4-methyl-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]-6-fluoro-1'-[(2,4,5-trifluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione is sourced from PubChem (CID 167507134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).