(5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C₄₁H₄₂ClF₃N₈O₄ — CID 170697460

About (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697460) has the molecular formula C₄₁H₄₂ClF₃N₈O₄ and a molecular weight of 803.29 g/mol. Its IUPAC name is (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 170697460
• Molecular Formula: C₄₁H₄₂ClF₃N₈O₄
• Molecular Weight: 803.29 g/mol
• Exact Mass: 802.30
• IUPAC Name: (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(O[C@H]2CCc3c(-c4nccc(-c5ccc6c(CNC[C@H]7CCC(=O)N7)cn(C)c6n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC[C@H]1CCC(=O)N1
• InChI: InChI=1S/C41H42ClF3N8O4/c1-53-21-23(18-47-20-25-7-13-35(55)50-25)26-8-10-32(51-38(26)53)30-14-15-48-37(36(30)42)29-5-3-4-28-27(29)9-11-33(28)57-40-31(41(43,44)45)16-22(39(52-40)56-2)17-46-19-24-6-12-34(54)49-24/h3-5,8,10,14-16,21,24-25,33,46-47H,6-7,9,11-13,17-20H2,1-2H3,(H,49,54)(H,50,55)/t24-,25-,33+/m1/s1
• InChIKey: HKNIJEOHYOTGRU-PHLCOOFXSA-N
• XLogP: 6.18
• TPSA: 144.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.29
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697460) is (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(O[C@H]2CCc3c(-c4nccc(-c5ccc6c(CNC[C@H]7CCC(=O)N7)cn(C)c6n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNC[C@H]1CCC(=O)N1.

What is the InChIKey of (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is HKNIJEOHYOTGRU-PHLCOOFXSA-N. The full InChI is InChI=1S/C41H42ClF3N8O4/c1-53-21-23(18-47-20-25-7-13-35(55)50-25)26-8-10-32(51-38(26)53)30-14-15-48-37(36(30)42)29-5-3-4-28-27(29)9-11-33(28)57-40-31(41(43,44)45)16-22(39(52-40)56-2)17-46-19-24-6-12-34(54)49-24/h3-5,8,10,14-16,21,24-25,33,46-47H,6-7,9,11-13,17-20H2,1-2H3,(H,49,54)(H,50,55)/t24-,25-,33+/m1/s1.

What are the key properties of (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 803.29 g/mol, XLogP of 6.18, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrrolo[2,3-b]pyridin-6-yl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170697460 — identifiers, structure, computed properties (public domain)

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