tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C30H33FN8O2 — CID 58529667

IUPACtert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)n(Cc5ccccc5F)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H33FN8O2/c1-30(2,3)41-29(40)37-12-10-18(11-13-37)25-15-22(26-27(32)34-17-35-39(25)26)19-8-9-21-24(14-19)36-38(28(21)33)16-20-6-4-5-7-23(20)31/h4-9,14-15,17-18H,10-13,16,33H2,1-3H3,(H2,32,34,35)
InChIKeyKSNKUFNSLFXYEK-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 58529667) has the molecular formula C30H33FN8O2 and a molecular weight of 556.65 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID58529667
Molecular FormulaC30H33FN8O2
Molecular Weight556.65 g/mol
Exact Mass556.27
IUPAC Nametert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)n(Cc5ccccc5F)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H33FN8O2/c1-30(2,3)41-29(40)37-12-10-18(11-13-37)25-15-22(26-27(32)34-17-35-39(25)26)19-8-9-21-24(14-19)36-38(28(21)33)16-20-6-4-5-7-23(20)31/h4-9,14-15,17-18H,10-13,16,33H2,1-3H3,(H2,32,34,35)
InChIKeyKSNKUFNSLFXYEK-UHFFFAOYSA-N
XLogP5.21
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 58529667) is tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3ccc4c(N)n(Cc5ccccc5F)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is KSNKUFNSLFXYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN8O2/c1-30(2,3)41-29(40)37-12-10-18(11-13-37)25-15-22(26-27(32)34-17-35-39(25)26)19-8-9-21-24(14-19)36-38(28(21)33)16-20-6-4-5-7-23(20)31/h4-9,14-15,17-18H,10-13,16,33H2,1-3H3,(H2,32,34,35).
What are the key properties of tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 556.65 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-[3-amino-2-[(2-fluorophenyl)methyl]indazol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58529667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).