(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one

C35H36Cl2FN7O3 — CID 171815335

IUPAC(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3nccc(Nc4cccc(CNC[C@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C35H36Cl2FN7O3/c1-48-35-21(17-40-19-23-10-13-30(47)43-23)8-11-26(45-35)24-5-3-6-25(31(24)36)34-32(37)27(14-15-41-34)44-28-7-2-4-20(33(28)38)16-39-18-22-9-12-29(46)42-22/h2-8,11,14-15,22-23,39-40H,9-10,12-13,16-19H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t22-,23-/m1/s1
InChIKeyGXVIUYMFHGXZLE-DHIUTWEWSA-N
MW692.62 g/mol
LogP5.75
Rot. Bonds13

About (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 171815335) has the molecular formula C35H36Cl2FN7O3 and a molecular weight of 692.62 g/mol. Its IUPAC name is (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID171815335
Molecular FormulaC35H36Cl2FN7O3
Molecular Weight692.62 g/mol
Exact Mass691.22
IUPAC Name(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3nccc(Nc4cccc(CNC[C@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1
InChIInChI=1S/C35H36Cl2FN7O3/c1-48-35-21(17-40-19-23-10-13-30(47)43-23)8-11-26(45-35)24-5-3-6-25(31(24)36)34-32(37)27(14-15-41-34)44-28-7-2-4-20(33(28)38)16-39-18-22-9-12-29(46)42-22/h2-8,11,14-15,22-23,39-40H,9-10,12-13,16-19H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t22-,23-/m1/s1
InChIKeyGXVIUYMFHGXZLE-DHIUTWEWSA-N
XLogP5.75
TPSA129.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.62
LogP ≤ 55.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816198
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816132
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[2-fluoro-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816213
(5S)-5-[[[6-[3-chloro-2-[2-chloro-3-[5-chloro-2-fluoro-3-[(2-hydroxyethylamino)methyl]anilino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816066
(5S)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815963
(5S)-5-[[[6-[2-chloro-3-[3-chloro-4-[[3-fluoro-4-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-2-pyridinyl]amino]-2-pyridinyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815546
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815380
(5R)-5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[(oxan-4-ylamino)methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815535
5-[[[6-[3-chloro-2-[2-chloro-3-[[3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]-2-pyridinyl]amino]phenyl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815821
(5R)-5-[[[6-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 146206736
(5R)-5-[[[6-[2-[2-chloro-3-[[3-fluoro-4-[(2-hydroxyethylamino)methyl]-2-pyridinyl]amino]phenyl]-3-fluoro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171816139
5-[[[6-[3-[2-[3-[[(1-acetylpiperidin-4-yl)amino]methyl]-2-fluoroanilino]-3-chloro-4-pyridinyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
CID 171815474

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one (CID 171815335) is (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3nccc(Nc4cccc(CNC[C@H]5CCC(=O)N5)c4F)c3Cl)c2Cl)ccc1CNC[C@H]1CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is GXVIUYMFHGXZLE-DHIUTWEWSA-N. The full InChI is InChI=1S/C35H36Cl2FN7O3/c1-48-35-21(17-40-19-23-10-13-30(47)43-23)8-11-26(45-35)24-5-3-6-25(31(24)36)34-32(37)27(14-15-41-34)44-28-7-2-4-20(33(28)38)16-39-18-22-9-12-29(46)42-22/h2-8,11,14-15,22-23,39-40H,9-10,12-13,16-19H2,1H3,(H,41,44)(H,42,46)(H,43,47)/t22-,23-/m1/s1.
What are the key properties of (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one?
(5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 692.62 g/mol, XLogP of 5.75, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[3-[[3-chloro-2-[2-chloro-3-[6-methoxy-5-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-4-pyridinyl]amino]-2-fluorophenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 171815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).