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

C35H36ClF3N6O3 — CID 146297262

IUPAC(5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CN
InChIInChI=1S/C35H36ClF3N6O3/c1-47-30-15-28(33(35(37,38)39)44-29(30)16-40)43-26-13-11-22-21(5-3-6-23(22)26)24-7-4-8-25(32(24)36)27-12-9-19(34(45-27)48-2)17-41-18-20-10-14-31(46)42-20/h3-9,12,15,20,26,41,43H,10-11,13-14,16-18,40H2,1-2H3,(H,42,46)/t20-,26-/m0/s1
InChIKeyPWQSGWMAAFWNLR-FNZWTVRRSA-N
MW681.16 g/mol
LogP6.43
Rot. Bonds11

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

(5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146297262) has the molecular formula C35H36ClF3N6O3 and a molecular weight of 681.16 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146297262
Molecular FormulaC35H36ClF3N6O3
Molecular Weight681.16 g/mol
Exact Mass680.25
IUPAC Name(5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CN
InChIInChI=1S/C35H36ClF3N6O3/c1-47-30-15-28(33(35(37,38)39)44-29(30)16-40)43-26-13-11-22-21(5-3-6-23(22)26)24-7-4-8-25(32(24)36)27-12-9-19(34(45-27)48-2)17-41-18-20-10-14-31(46)42-20/h3-9,12,15,20,26,41,43H,10-11,13-14,16-18,40H2,1-2H3,(H,42,46)/t20-,26-/m0/s1
InChIKeyPWQSGWMAAFWNLR-FNZWTVRRSA-N
XLogP6.43
TPSA123.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-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-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146297262) is (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(N[C@H]2CCc3c(-c4cccc(-c5ccc(CNC[C@@H]6CCC(=O)N6)c(OC)n5)c4Cl)cccc32)c(C(F)(F)F)nc1CN.
What is the InChIKey of (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is PWQSGWMAAFWNLR-FNZWTVRRSA-N. The full InChI is InChI=1S/C35H36ClF3N6O3/c1-47-30-15-28(33(35(37,38)39)44-29(30)16-40)43-26-13-11-22-21(5-3-6-23(22)26)24-7-4-8-25(32(24)36)27-12-9-19(34(45-27)48-2)17-41-18-20-10-14-31(46)42-20/h3-9,12,15,20,26,41,43H,10-11,13-14,16-18,40H2,1-2H3,(H,42,46)/t20-,26-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 681.16 g/mol, XLogP of 6.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[(1S)-1-[[6-(aminomethyl)-5-methoxy-2-(trifluoromethyl)-3-pyridinyl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146297262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).