(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C41H46ClF3N8O4 — CID 170697832

IUPAC(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4CCN(C(C)=O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H46ClF3N8O4/c1-23(54)53-17-14-26(15-18-53)48-21-25-19-32(41(43,44)45)38(52-40(25)57-3)50-33-11-9-28-29(33)5-4-6-30(28)37-36(42)31(13-16-47-37)34-10-7-24(39(51-34)56-2)20-46-22-27-8-12-35(55)49-27/h4-7,10,13,16,19,26-27,33,46,48H,8-9,11-12,14-15,17-18,20-22H2,1-3H3,(H,49,55)(H,50,52)/t27-,33-/m0/s1
InChIKeyYZMZMULWUVTYJJ-CMVGPNDKSA-N
MW807.32 g/mol
LogP6.46
Rot. Bonds13

About (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170697832) has the molecular formula C41H46ClF3N8O4 and a molecular weight of 807.32 g/mol. Its IUPAC name is (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170697832
Molecular FormulaC41H46ClF3N8O4
Molecular Weight807.32 g/mol
Exact Mass806.33
IUPAC Name(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4CCN(C(C)=O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C41H46ClF3N8O4/c1-23(54)53-17-14-26(15-18-53)48-21-25-19-32(41(43,44)45)38(52-40(25)57-3)50-33-11-9-28-29(33)5-4-6-30(28)37-36(42)31(13-16-47-37)34-10-7-24(39(51-34)56-2)20-46-22-27-8-12-35(55)49-27/h4-7,10,13,16,19,26-27,33,46,48H,8-9,11-12,14-15,17-18,20-22H2,1-3H3,(H,49,55)(H,50,52)/t27-,33-/m0/s1
InChIKeyYZMZMULWUVTYJJ-CMVGPNDKSA-N
XLogP6.46
TPSA142.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.32
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170697832) is (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC4CCN(C(C)=O)CC4)cc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is YZMZMULWUVTYJJ-CMVGPNDKSA-N. The full InChI is InChI=1S/C41H46ClF3N8O4/c1-23(54)53-17-14-26(15-18-53)48-21-25-19-32(41(43,44)45)38(52-40(25)57-3)50-33-11-9-28-29(33)5-4-6-30(28)37-36(42)31(13-16-47-37)34-10-7-24(39(51-34)56-2)20-46-22-27-8-12-35(55)49-27/h4-7,10,13,16,19,26-27,33,46,48H,8-9,11-12,14-15,17-18,20-22H2,1-3H3,(H,49,55)(H,50,52)/t27-,33-/m0/s1.
What are the key properties of (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 807.32 g/mol, XLogP of 6.46, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[2-[(1S)-1-[[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-3-chloro-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170697832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).