[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

C28H25ClF3N7O5 — CID 174211843

IUPAC[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)cc6cnn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21OC(=O)C(F)(F)F
InChIInChI=1S/C28H25ClF3N7O5/c1-26(2)22-23(40)37(24(41)27(22,26)44-25(42)28(30,31)32)10-14-5-19-20(34-13-36-38(19)11-14)18-7-16(29)6-15-8-35-39(21(15)18)12-17-9-33-3-4-43-17/h5-8,11,13,17,22,33H,3-4,9-10,12H2,1-2H3/t17-,22?,27?/m0/s1
InChIKeyLZCDFKUEKHWUGC-USZVYGKESA-N
MW632.00 g/mol
LogP2.76
Rot. Bonds6

About [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate

[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 174211843) has the molecular formula C28H25ClF3N7O5 and a molecular weight of 632.00 g/mol. Its IUPAC name is [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
PubChem CID174211843
Molecular FormulaC28H25ClF3N7O5
Molecular Weight632.00 g/mol
Exact Mass631.16
IUPAC Name[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate
SMILESCC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)cc6cnn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21OC(=O)C(F)(F)F
InChIInChI=1S/C28H25ClF3N7O5/c1-26(2)22-23(40)37(24(41)27(22,26)44-25(42)28(30,31)32)10-14-5-19-20(34-13-36-38(19)11-14)18-7-16(29)6-15-8-35-39(21(15)18)12-17-9-33-3-4-43-17/h5-8,11,13,17,22,33H,3-4,9-10,12H2,1-2H3/t17-,22?,27?/m0/s1
InChIKeyLZCDFKUEKHWUGC-USZVYGKESA-N
XLogP2.76
TPSA132.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.00
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate (CID 174211843) is [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is CC1(C)C2C(=O)N(Cc3cc4c(-c5cc(Cl)cc6cnn(C[C@@H]7CNCCO7)c56)ncnn4c3)C(=O)C21OC(=O)C(F)(F)F.
What is the InChIKey of [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is LZCDFKUEKHWUGC-USZVYGKESA-N. The full InChI is InChI=1S/C28H25ClF3N7O5/c1-26(2)22-23(40)37(24(41)27(22,26)44-25(42)28(30,31)32)10-14-5-19-20(34-13-36-38(19)11-14)18-7-16(29)6-15-8-35-39(21(15)18)12-17-9-33-3-4-43-17/h5-8,11,13,17,22,33H,3-4,9-10,12H2,1-2H3/t17-,22?,27?/m0/s1.
What are the key properties of [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate?
[3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 632.00 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[5-chloro-1-[[(2S)-morpholin-2-yl]methyl]indazol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174211843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).