(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C31H25F4N7O6 — CID 88582162

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H25F4N7O6/c1-47-21-4-2-17-14-42(26(43)24(17)25(21)32)15-30(27(44)38-29(46)39-30)22-13-19-20(48-22)5-3-18(37-19)16-6-7-36-23(12-16)40-8-10-41(11-9-40)28(45)31(33,34)35/h2-7,12-13H,8-11,14-15H2,1H3,(H2,38,39,44,46)/t30-/m0/s1
InChIKeyJJQYBDZDTIGLIM-PMERELPUSA-N
MW667.58 g/mol
LogP2.94
Rot. Bonds6

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 88582162) has the molecular formula C31H25F4N7O6 and a molecular weight of 667.58 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID88582162
Molecular FormulaC31H25F4N7O6
Molecular Weight667.58 g/mol
Exact Mass667.18
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H25F4N7O6/c1-47-21-4-2-17-14-42(26(43)24(17)25(21)32)15-30(27(44)38-29(46)39-30)22-13-19-20(48-22)5-3-18(37-19)16-6-7-36-23(12-16)40-8-10-41(11-9-40)28(45)31(33,34)35/h2-7,12-13H,8-11,14-15H2,1H3,(H2,38,39,44,46)/t30-/m0/s1
InChIKeyJJQYBDZDTIGLIM-PMERELPUSA-N
XLogP2.94
TPSA150.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.58
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 88582162) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(-c5ccnc(N6CCN(C(=O)C(F)(F)F)CC6)c5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is JJQYBDZDTIGLIM-PMERELPUSA-N. The full InChI is InChI=1S/C31H25F4N7O6/c1-47-21-4-2-17-14-42(26(43)24(17)25(21)32)15-30(27(44)38-29(46)39-30)22-13-19-20(48-22)5-3-18(37-19)16-6-7-36-23(12-16)40-8-10-41(11-9-40)28(45)31(33,34)35/h2-7,12-13H,8-11,14-15H2,1H3,(H2,38,39,44,46)/t30-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 667.58 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-4-pyridinyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 88582162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).