(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione

C113H113F2N19O20 — CID 158146758

IUPAC(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione
SMILESC.C.C.C.CCN1CCC(c2nc3cc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)oc3cc2F)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5cccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-n5ccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cccnc5)C5CCCCC5)ccc4o3)CC(=O)NC1=O)C2
InChIInChI=1S/C32H31N5O5.C27H27F2N5O5.C26H20N4O5.C24H19N5O5.4CH4/c1-41-23-10-9-20-18-36(30(39)24(20)14-23)19-32(16-29(38)35-31(32)40)27-15-25-26(42-27)11-12-28(34-25)37(21-6-3-2-4-7-21)22-8-5-13-33-17-22;1-3-33-8-6-14(7-9-33)23-16(28)10-19-17(30-23)11-20(39-19)27(25(36)31-26(37)32-27)13-34-12-15-4-5-18(38-2)22(29)21(15)24(34)35;1-34-17-5-4-16-13-30(24(32)18(16)9-17)14-26(11-23(31)29-25(26)33)22-10-20-21(35-22)7-6-19(28-20)15-3-2-8-27-12-15;1-33-15-3-2-14-11-29(22(31)16(14)8-15)12-24(10-21(30)27-23(24)32)19-9-17-18(34-19)4-5-20(26-17)28-7-6-25-13-28;;;;/h5,8-15,17,21H,2-4,6-7,16,18-19H2,1H3,(H,35,38,40);4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H2,31,32,36,37);2-10,12H,11,13-14H2,1H3,(H,29,31,33);2-9,13H,10-12H2,1H3,(H,27,30,32);4*1H4/t32-;27-;26-;24-;;;;/m1011..../s1
InChIKeyFUPOJVUYMMPMCG-CGQDQULWSA-N
MW2095.26 g/mol
LogP14.99
Rot. Bonds23

About (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione

(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione (PubChem CID 158146758) has the molecular formula C113H113F2N19O20 and a molecular weight of 2095.26 g/mol. Its IUPAC name is (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione
PubChem CID158146758
Molecular FormulaC113H113F2N19O20
Molecular Weight2095.26 g/mol
Exact Mass2093.84
IUPAC Name(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione
SMILESC.C.C.C.CCN1CCC(c2nc3cc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)oc3cc2F)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5cccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-n5ccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cccnc5)C5CCCCC5)ccc4o3)CC(=O)NC1=O)C2
InChIInChI=1S/C32H31N5O5.C27H27F2N5O5.C26H20N4O5.C24H19N5O5.4CH4/c1-41-23-10-9-20-18-36(30(39)24(20)14-23)19-32(16-29(38)35-31(32)40)27-15-25-26(42-27)11-12-28(34-25)37(21-6-3-2-4-7-21)22-8-5-13-33-17-22;1-3-33-8-6-14(7-9-33)23-16(28)10-19-17(30-23)11-20(39-19)27(25(36)31-26(37)32-27)13-34-12-15-4-5-18(38-2)22(29)21(15)24(34)35;1-34-17-5-4-16-13-30(24(32)18(16)9-17)14-26(11-23(31)29-25(26)33)22-10-20-21(35-22)7-6-19(28-20)15-3-2-8-27-12-15;1-33-15-3-2-14-11-29(22(31)16(14)8-15)12-24(10-21(30)27-23(24)32)19-9-17-18(34-19)4-5-20(26-17)28-7-6-25-13-28;;;;/h5,8-15,17,21H,2-4,6-7,16,18-19H2,1H3,(H,35,38,40);4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H2,31,32,36,37);2-10,12H,11,13-14H2,1H3,(H,29,31,33);2-9,13H,10-12H2,1H3,(H,27,30,32);4*1H4/t32-;27-;26-;24-;;;;/m1011..../s1
InChIKeyFUPOJVUYMMPMCG-CGQDQULWSA-N
XLogP14.99
TPSA469.07 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002095.26
LogP ≤ 514.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione (CID 158146758) is (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione is C.C.C.C.CCN1CCC(c2nc3cc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)oc3cc2F)CC1.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-c5cccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(-n5ccnc5)ccc4o3)CC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cccnc5)C5CCCCC5)ccc4o3)CC(=O)NC1=O)C2.
What is the InChIKey of (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is FUPOJVUYMMPMCG-CGQDQULWSA-N. The full InChI is InChI=1S/C32H31N5O5.C27H27F2N5O5.C26H20N4O5.C24H19N5O5.4CH4/c1-41-23-10-9-20-18-36(30(39)24(20)14-23)19-32(16-29(38)35-31(32)40)27-15-25-26(42-27)11-12-28(34-25)37(21-6-3-2-4-7-21)22-8-5-13-33-17-22;1-3-33-8-6-14(7-9-33)23-16(28)10-19-17(30-23)11-20(39-19)27(25(36)31-26(37)32-27)13-34-12-15-4-5-18(38-2)22(29)21(15)24(34)35;1-34-17-5-4-16-13-30(24(32)18(16)9-17)14-26(11-23(31)29-25(26)33)22-10-20-21(35-22)7-6-19(28-20)15-3-2-8-27-12-15;1-33-15-3-2-14-11-29(22(31)16(14)8-15)12-24(10-21(30)27-23(24)32)19-9-17-18(34-19)4-5-20(26-17)28-7-6-25-13-28;;;;/h5,8-15,17,21H,2-4,6-7,16,18-19H2,1H3,(H,35,38,40);4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H2,31,32,36,37);2-10,12H,11,13-14H2,1H3,(H,29,31,33);2-9,13H,10-12H2,1H3,(H,27,30,32);4*1H4/t32-;27-;26-;24-;;;;/m1011..../s1.
What are the key properties of (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione?
(3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 2095.26 g/mol, XLogP of 14.99, 23 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[cyclohexyl(pyridin-3-yl)amino]furo[3,2-b]pyridin-2-yl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;(5S)-5-[5-(1-ethylpiperidin-4-yl)-6-fluorofuro[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(3R)-3-(5-imidazol-1-ylfuro[3,2-b]pyridin-2-yl)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione;methane;(3R)-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-(5-pyridin-3-ylfuro[3,2-b]pyridin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 158146758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).