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

C39H43ClF3N7O4 — CID 170696724

IUPAC(5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C39H43ClF3N7O4/c1-52-37-22(20-46-24-13-16-54-17-14-24)6-9-32(49-37)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-31(27)48-36-30(39(41,42)43)18-23(38(50-36)53-2)19-44-21-25-7-11-33(51)47-25/h3-6,9,12,15,18,24-25,31,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,51)(H,48,50)/t25-,31-/m0/s1
InChIKeyYKSLLKPDKZONIG-FKAPRUDGSA-N
MW766.26 g/mol
LogP6.63
Rot. Bonds13

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

(5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 170696724) has the molecular formula C39H43ClF3N7O4 and a molecular weight of 766.26 g/mol. Its IUPAC name is (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID170696724
Molecular FormulaC39H43ClF3N7O4
Molecular Weight766.26 g/mol
Exact Mass765.30
IUPAC Name(5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1
InChIInChI=1S/C39H43ClF3N7O4/c1-52-37-22(20-46-24-13-16-54-17-14-24)6-9-32(49-37)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-31(27)48-36-30(39(41,42)43)18-23(38(50-36)53-2)19-44-21-25-7-11-33(51)47-25/h3-6,9,12,15,18,24-25,31,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,51)(H,48,50)/t25-,31-/m0/s1
InChIKeyYKSLLKPDKZONIG-FKAPRUDGSA-N
XLogP6.63
TPSA131.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.26
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-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 (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 170696724) is (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CNC[C@@H]4CCC(=O)N4)cc3C(F)(F)F)c2Cl)ccc1CNC1CCOCC1.
What is the InChIKey of (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is YKSLLKPDKZONIG-FKAPRUDGSA-N. The full InChI is InChI=1S/C39H43ClF3N7O4/c1-52-37-22(20-46-24-13-16-54-17-14-24)6-9-32(49-37)29-12-15-45-35(34(29)40)28-5-3-4-27-26(28)8-10-31(27)48-36-30(39(41,42)43)18-23(38(50-36)53-2)19-44-21-25-7-11-33(51)47-25/h3-6,9,12,15,18,24-25,31,44,46H,7-8,10-11,13-14,16-17,19-21H2,1-2H3,(H,47,51)(H,48,50)/t25-,31-/m0/s1.
What are the key properties of (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 766.26 g/mol, XLogP of 6.63, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[[(1S)-4-[3-chloro-4-[6-methoxy-5-[(oxan-4-ylamino)methyl]-2-pyridinyl]-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]amino]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 170696724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).