(5S)-5-[[[6-[[(1R)-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 170697161

IUPAC(5S)-5-[[[6-[[(1R)-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
SMILESCOc1nc(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
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-JQASONJCSA-N
MW803.29 g/mol
LogP6.18
Rot. Bonds13

About (5S)-5-[[[6-[[(1R)-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

(5S)-5-[[[6-[[(1R)-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 170697161) has the molecular formula C41H42ClF3N8O4 and a molecular weight of 803.29 g/mol. Its IUPAC name is (5S)-5-[[[6-[[(1R)-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(5S)-5-[[[6-[[(1R)-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 CID170697161
Molecular FormulaC41H42ClF3N8O4
Molecular Weight803.29 g/mol
Exact Mass802.30
IUPAC Name(5S)-5-[[[6-[[(1R)-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
SMILESCOc1nc(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
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-JQASONJCSA-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 (5S)-5-[[[6-[[(1R)-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 with MolForge

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Related Compounds

CID 170696237
CID 170696237
CID 170696700
CID 170696700
CID 170696724
CID 170696724
CID 170696874
CID 170696874
CID 170696888
CID 170696888
CID 170696906
CID 170696906
CID 170697085
CID 170697085
CID 170697125
CID 170697125
CID 170697155
CID 170697155
CID 170697157
CID 170697157
CID 170697247
CID 170697247
CID 170697832
CID 170697832

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[[(1R)-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 (5S)-5-[[[6-[[(1R)-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 170697161) is (5S)-5-[[[6-[[(1R)-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 (5S)-5-[[[6-[[(1R)-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 (5S)-5-[[[6-[[(1R)-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 (5S)-5-[[[6-[[(1R)-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-JQASONJCSA-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 (5S)-5-[[[6-[[(1R)-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?
(5S)-5-[[[6-[[(1R)-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 (5S)-5-[[[6-[[(1R)-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 170697161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).