tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate

C31H33ClFN7O5 — CID 170961493

IUPACtert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(-c4ncnn5cc(CN6C(=O)C7C(C6=O)C7(C)C)cc45)c32)C1
InChIInChI=1S/C31H33ClFN7O5/c1-30(2,3)45-29(43)37-6-7-44-18(13-37)14-40-25-19(9-17(32)10-20(25)26(33)36-40)24-21-8-16(12-39(21)35-15-34-24)11-38-27(41)22-23(28(38)42)31(22,4)5/h8-10,12,15,18,22-23H,6-7,11,13-14H2,1-5H3/t18-,22?,23?/m0/s1
InChIKeyABAWNUGTORALRP-NWLLBJEDSA-N
MW638.10 g/mol
LogP4.32
Rot. Bonds5

About tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate (PubChem CID 170961493) has the molecular formula C31H33ClFN7O5 and a molecular weight of 638.10 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
PubChem CID170961493
Molecular FormulaC31H33ClFN7O5
Molecular Weight638.10 g/mol
Exact Mass637.22
IUPAC Nametert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(-c4ncnn5cc(CN6C(=O)C7C(C6=O)C7(C)C)cc45)c32)C1
InChIInChI=1S/C31H33ClFN7O5/c1-30(2,3)45-29(43)37-6-7-44-18(13-37)14-40-25-19(9-17(32)10-20(25)26(33)36-40)24-21-8-16(12-39(21)35-15-34-24)11-38-27(41)22-23(28(38)42)31(22,4)5/h8-10,12,15,18,22-23H,6-7,11,13-14H2,1-5H3/t18-,22?,23?/m0/s1
InChIKeyABAWNUGTORALRP-NWLLBJEDSA-N
XLogP4.32
TPSA124.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.10
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[5-chloro-3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methyl]morpholine-4-carboxylate
CID 170961507
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
CID 170961531
tert-butyl (3aR,6aR)-5-[4-chloro-2-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 170961030
3-[[4-[5-chloro-3-methyl-2-(methylamino)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961098
7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-1-(morpholin-2-ylmethyl)indole-5-carboxylic acid
CID 174206958
2-[[7-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-5-chloroindol-1-yl]methyl]morpholine-4-carboxylic acid
CID 174209071
3-[[4-[5-chloro-3-methyl-2-(1-piperidin-4-ylethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 170961413
tert-butyl 2-[[4-chloro-2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine-4-carboxylate
CID 170961274
3-[[4-[5-chloro-2-(1,7-diazaspiro[4.4]nonan-7-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961114
3-[[4-[2-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-5-chlorophenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;hydrochloride
CID 170961614
tert-butyl 2-[(4-aminopyrazol-1-yl)methyl]morpholine-4-carboxylate
CID 118023184
tert-butyl (2S)-2-(benzylsulfonylmethyl)morpholine-4-carboxylate
CID 141474930

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate (CID 170961493) is tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H](Cn2nc(F)c3cc(Cl)cc(-c4ncnn5cc(CN6C(=O)C7C(C6=O)C7(C)C)cc45)c32)C1.
What is the InChIKey of tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate?
The InChIKey is ABAWNUGTORALRP-NWLLBJEDSA-N. The full InChI is InChI=1S/C31H33ClFN7O5/c1-30(2,3)45-29(43)37-6-7-44-18(13-37)14-40-25-19(9-17(32)10-20(25)26(33)36-40)24-21-8-16(12-39(21)35-15-34-24)11-38-27(41)22-23(28(38)42)31(22,4)5/h8-10,12,15,18,22-23H,6-7,11,13-14H2,1-5H3/t18-,22?,23?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate has a molecular weight of 638.10 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-chloro-7-[6-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-fluoroindazol-1-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 170961493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).