tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

C30H32FN7O2 — CID 69303422

IUPACtert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cc(F)c4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)36-11-9-20(10-12-36)26-15-22(27-28(32)33-18-34-38(26)27)21-13-24(31)23-17-37(35-25(23)14-21)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,20H,9-12,16H2,1-3H3,(H2,32,33,34)
InChIKeyAMNPZECZSYEMHA-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.63
Rot. Bonds4

About tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (PubChem CID 69303422) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
PubChem CID69303422
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC Nametert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(-c3cc(F)c4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)36-11-9-20(10-12-36)26-15-22(27-28(32)33-18-34-38(26)27)21-13-24(31)23-17-37(35-25(23)14-21)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,20H,9-12,16H2,1-3H3,(H2,32,33,34)
InChIKeyAMNPZECZSYEMHA-UHFFFAOYSA-N
XLogP5.63
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 4-[4-amino-5-[3-(2-phenylacetyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 58529610
tert-butyl 4-[4-amino-5-[3-(benzylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 69333964
tert-butyl 4-[4-amino-5-(3-amino-2-benzylbenzimidazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458967
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidin-1-yl]-3-(dimethylamino)propan-1-one
CID 58529810
tert-butyl 7-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58529337
3-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]pyrrolidine-1-carbonyl]-2-tert-butylazetidine-1-carboxylic acid
CID 69329637
5-(2-benzylindazol-6-yl)-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58529518
tert-butyl 4-[4-amino-5-[(E)-but-2-en-2-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 143458660
tert-butyl 4-[4-amino-5-[4-[(2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447752
tert-butyl 4-[4-amino-5-[4-[[6-methyl-5-(1-methylpyrazol-4-yl)-2-oxo-1-phenylpyridine-3-carbonyl]amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447870
tert-butyl 4-[4-amino-5-[4-[(5-cyano-6-methyl-2-oxo-1-phenylpyridine-3-carbonyl)amino]phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 130447704
1-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(methylamino)ethanone
CID 147899002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-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-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate (CID 69303422) is tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-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-(2-benzyl-4-fluoroindazol-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-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(-c3cc(F)c4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
The InChIKey is AMNPZECZSYEMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-30(2,3)40-29(39)36-11-9-20(10-12-36)26-15-22(27-28(32)33-18-34-38(26)27)21-13-24(31)23-17-37(35-25(23)14-21)16-19-7-5-4-6-8-19/h4-8,13-15,17-18,20H,9-12,16H2,1-3H3,(H2,32,33,34).
What are the key properties of tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-5-(2-benzyl-4-fluoroindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69303422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).