5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 174186543

IUPAC5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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
SMILESCOc1nc(O[C@H]2CCc3c(-c4nccc(-c5ccc6c(CNCC7CCC(=O)N7)cn(C)c6n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNCC1CCC(=O)N1
InChIInChI=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-/m0/s1
InChIKeyHKNIJEOHYOTGRU-JEPZBRSCSA-N
MW803.29 g/mol
LogP6.18
Rot. Bonds13

About 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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

5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 174186543) has the molecular formula C41H42ClF3N8O4 and a molecular weight of 803.29 g/mol. Its IUPAC name is 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 Name5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 CID174186543
Molecular FormulaC41H42ClF3N8O4
Molecular Weight803.29 g/mol
Exact Mass802.30
IUPAC Name5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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
SMILESCOc1nc(O[C@H]2CCc3c(-c4nccc(-c5ccc6c(CNCC7CCC(=O)N7)cn(C)c6n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNCC1CCC(=O)N1
InChIInChI=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-/m0/s1
InChIKeyHKNIJEOHYOTGRU-JEPZBRSCSA-N
XLogP6.18
TPSA144.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.29
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 174186543) is 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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(CNCC7CCC(=O)N7)cn(C)c6n5)c4Cl)cccc32)c(C(F)(F)F)cc1CNCC1CCC(=O)N1.
What is the InChIKey of 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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-JEPZBRSCSA-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-/m0/s1.
What are the key properties of 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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?
5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 5-[[[6-[[(1S)-4-[3-chloro-4-[1-methyl-3-[[(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 174186543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).