(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid

C42H42N6O5 — CID 166036825

IUPAC(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5cc6c(c(C#N)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3C)c2C)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H42N6O5/c1-23-28(6-4-8-30(23)35-21-45-36(41(47-35)52-3)20-44-19-27-10-13-39(49)46-27)29-7-5-9-31(24(29)2)38-17-26-16-33-32(34(18-43)40(26)53-38)11-12-37(33)48-15-14-25(22-48)42(50)51/h4-9,16-17,21,25,27,37,44H,10-15,19-20,22H2,1-3H3,(H,46,49)(H,50,51)/t25-,27+,37-/m1/s1
InChIKeyXFHBZLHIQWYGIM-GNFFHPGZSA-N
MW710.84 g/mol
LogP6.48
Rot. Bonds10

About (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 166036825) has the molecular formula C42H42N6O5 and a molecular weight of 710.84 g/mol. Its IUPAC name is (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID166036825
Molecular FormulaC42H42N6O5
Molecular Weight710.84 g/mol
Exact Mass710.32
IUPAC Name(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4cc5cc6c(c(C#N)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3C)c2C)cnc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C42H42N6O5/c1-23-28(6-4-8-30(23)35-21-45-36(41(47-35)52-3)20-44-19-27-10-13-39(49)46-27)29-7-5-9-31(24(29)2)38-17-26-16-33-32(34(18-43)40(26)53-38)11-12-37(33)48-15-14-25(22-48)42(50)51/h4-9,16-17,21,25,27,37,44H,10-15,19-20,22H2,1-3H3,(H,46,49)(H,50,51)/t25-,27+,37-/m1/s1
InChIKeyXFHBZLHIQWYGIM-GNFFHPGZSA-N
XLogP6.48
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[(5R)-8-chloro-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid;(3R)-1-[(5R)-2-[2-chloro-3-[3-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]-2-methylphenyl]phenyl]-8-nitro-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]pyrrolidine-3-carboxylic acid
CID 167698026
5-[[[5-[2-bromo-3-[2-bromo-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170231575
4-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperazin-2-one
CID 139429431
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[(cyclopentylmethylamino)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232090
2-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]-N-methylacetamide
CID 139430386
5-[[[5-[3-[3-[5-[[(1-acetylazetidin-3-yl)amino]methyl]-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one;ethane
CID 166130524
1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidine-3-carbonitrile
CID 139430425
5-[[[5-[3-[3-[5-(azetidin-1-ylmethyl)-6-methoxypyrazin-2-yl]-2-chlorophenyl]-2-chlorophenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 170232703
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[[1-(furan-3-carbonyl)piperidin-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139429895
7-[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]pyrazin-2-yl]phenyl]phenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-7-azaspiro[4.4]nonane-9-carboxylic acid
CID 170234660
(3R)-1-[(5R)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-8-fluoro-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid
CID 169040769
(5S)-5-[[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methylamino]methyl]pyrrolidin-2-one
CID 139457800

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid (CID 166036825) is (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid is COc1nc(-c2cccc(-c3cccc(-c4cc5cc6c(c(C#N)c5o4)CC[C@H]6N4CC[C@@H](C(=O)O)C4)c3C)c2C)cnc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is XFHBZLHIQWYGIM-GNFFHPGZSA-N. The full InChI is InChI=1S/C42H42N6O5/c1-23-28(6-4-8-30(23)35-21-45-36(41(47-35)52-3)20-44-19-27-10-13-39(49)46-27)29-7-5-9-31(24(29)2)38-17-26-16-33-32(34(18-43)40(26)53-38)11-12-37(33)48-15-14-25(22-48)42(50)51/h4-9,16-17,21,25,27,37,44H,10-15,19-20,22H2,1-3H3,(H,46,49)(H,50,51)/t25-,27+,37-/m1/s1.
What are the key properties of (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 710.84 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5R)-8-cyano-2-[3-[3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrazin-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-5H-cyclopenta[f][1]benzofuran-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166036825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).