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

C34H35ClF3N7O3 — CID 146297230

IUPAC(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35ClF3N7O3/c1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t19-,25-/m0/s1
InChIKeyORMDAOLXTWBUGA-DFBJGRDBSA-N
MW682.15 g/mol
LogP5.82
Rot. Bonds11

About (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146297230) has the molecular formula C34H35ClF3N7O3 and a molecular weight of 682.15 g/mol. Its IUPAC name is (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146297230
Molecular FormulaC34H35ClF3N7O3
Molecular Weight682.15 g/mol
Exact Mass681.24
IUPAC Name(5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H35ClF3N7O3/c1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t19-,25-/m0/s1
InChIKeyORMDAOLXTWBUGA-DFBJGRDBSA-N
XLogP5.82
TPSA136.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.15
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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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Related Compounds

US10710986, Example 498
CID 139430236
US10710986, Example 614
CID 139430463
US10774071, Example A-18
CID 146294651
US10774071, Example A-2
CID 146294660
US10774071, Example A-82
CID 146294670
US10774071, Example A-39
CID 146297105
US10774071, Example A-34
CID 146297106
US10774071, Example A-40
CID 146297107
US10774071, Example A-41
CID 146297108
US10774071, Example A-55
CID 146297109
US10774071, Example A-49
CID 146297110
US10774071, Example A-24
CID 146297111

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 146297230) is (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(-c2cccc(-c3cccc4c3CC[C@@H]4Nc3nc(OC)c(CN)nc3C(F)(F)F)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is ORMDAOLXTWBUGA-DFBJGRDBSA-N. The full InChI is InChI=1S/C34H35ClF3N7O3/c1-47-32-18(16-40-17-19-10-14-28(46)41-19)9-12-26(44-32)24-8-4-7-23(29(24)35)20-5-3-6-22-21(20)11-13-25(22)43-31-30(34(36,37)38)42-27(15-39)33(45-31)48-2/h3-9,12,19,25,40H,10-11,13-17,39H2,1-2H3,(H,41,46)(H,43,45)/t19-,25-/m0/s1.
What are the key properties of (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]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-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 682.15 g/mol, XLogP of 5.82, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[6-[3-[(1S)-1-[[5-(aminomethyl)-6-methoxy-3-(trifluoromethyl)pyrazin-2-yl]amino]-2,3-dihydro-1H-inden-4-yl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146297230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).