(5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C67H61Cl4N11O4 — CID 142460130

About (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 142460130) has the molecular formula C67H61Cl4N11O4 and a molecular weight of 1226.11 g/mol. Its IUPAC name is (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 142460130
• Molecular Formula: C67H61Cl4N11O4
• Molecular Weight: 1226.11 g/mol
• Exact Mass: 1223.37
• IUPAC Name: (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(-c2cc(COc3nc(-c4cccc(-c5cccc(-c6ccc7ncc(CNC[C@@H]8CCC(=O)N8)n7c6)c5Cl)c4Cl)ccc3CNC[C@@H]3CCC(=O)N3)cc(-c3cccc(-c4ccc5c(c4)[C@H](N)CC5)c3Cl)c2Cl)ccc1C1=NCCN1
• InChI: InChI=1S/C67H61Cl4N11O4/c1-85-67-51(65-75-25-26-76-65)18-21-57(81-67)54-28-37(27-53(64(54)71)49-9-2-5-45(61(49)68)39-12-11-38-13-19-55(72)52(38)29-39)36-86-66-40(30-73-31-42-16-23-59(83)78-42)14-20-56(80-66)50-10-4-8-48(63(50)70)47-7-3-6-46(62(47)69)41-15-22-58-77-34-44(82(58)35-41)33-74-32-43-17-24-60(84)79-43/h2-12,14-15,18,20-22,27-29,34-35,42-43,55,73-74H,13,16-17,19,23-26,30-33,36,72H2,1H3,(H,75,76)(H,78,83)(H,79,84)/t42-,43-,55+/m0/s1
• InChIKey: RMHREIKCECVGCS-TVPRSOIVSA-N
• XLogP: 12.36
• TPSA: 194.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1226.11
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 142460130) is (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cc(COc3nc(-c4cccc(-c5cccc(-c6ccc7ncc(CNC[C@@H]8CCC(=O)N8)n7c6)c5Cl)c4Cl)ccc3CNC[C@@H]3CCC(=O)N3)cc(-c3cccc(-c4ccc5c(c4)[C@H](N)CC5)c3Cl)c2Cl)ccc1C1=NCCN1.

What is the InChIKey of (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is RMHREIKCECVGCS-TVPRSOIVSA-N. The full InChI is InChI=1S/C67H61Cl4N11O4/c1-85-67-51(65-75-25-26-76-65)18-21-57(81-67)54-28-37(27-53(64(54)71)49-9-2-5-45(61(49)68)39-12-11-38-13-19-55(72)52(38)29-39)36-86-66-40(30-73-31-42-16-23-59(83)78-42)14-20-56(80-66)50-10-4-8-48(63(50)70)47-7-3-6-46(62(47)69)41-15-22-58-77-34-44(82(58)35-41)33-74-32-43-17-24-60(84)79-43/h2-12,14-15,18,20-22,27-29,34-35,42-43,55,73-74H,13,16-17,19,23-26,30-33,36,72H2,1H3,(H,75,76)(H,78,83)(H,79,84)/t42-,43-,55+/m0/s1.

What are the key properties of (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 1226.11 g/mol, XLogP of 12.36, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[2-[[3-[3-[(3R)-3-amino-2,3-dihydro-1H-inden-5-yl]-2-chlorophenyl]-4-chloro-5-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]phenyl]methoxy]-6-[2-chloro-3-[2-chloro-3-[3-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]imidazo[1,2-a]pyridin-6-yl]phenyl]phenyl]-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 142460130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).