tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate

C29H35F3N8O4S — CID 156822715

IUPACtert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)CCC(F)(F)F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C29H35F3N8O4S/c1-5-18-13-19(22-8-9-23-25(34-17-35-40(22)23)38-45(42,43)12-10-29(30,31)32)14-20-15-33-26(37-24(18)20)36-21-7-6-11-39(16-21)27(41)44-28(2,3)4/h8-9,13-15,17,21H,5-7,10-12,16H2,1-4H3,(H,33,36,37)(H,34,35,38)/t21-/m0/s1
InChIKeyGCCWQFNQDQWUOI-NRFANRHFSA-N
MW648.71 g/mol
LogP5.41
Rot. Bonds8

About tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156822715) has the molecular formula C29H35F3N8O4S and a molecular weight of 648.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
PubChem CID156822715
Molecular FormulaC29H35F3N8O4S
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Nametert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)CCC(F)(F)F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C29H35F3N8O4S/c1-5-18-13-19(22-8-9-23-25(34-17-35-40(22)23)38-45(42,43)12-10-29(30,31)32)14-20-15-33-26(37-24(18)20)36-21-7-6-11-39(16-21)27(41)44-28(2,3)4/h8-9,13-15,17,21H,5-7,10-12,16H2,1-4H3,(H,33,36,37)(H,34,35,38)/t21-/m0/s1
InChIKeyGCCWQFNQDQWUOI-NRFANRHFSA-N
XLogP5.41
TPSA143.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate (CID 156822715) is tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate is CCc1cc(-c2ccc3c(NS(=O)(=O)CCC(F)(F)F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is GCCWQFNQDQWUOI-NRFANRHFSA-N. The full InChI is InChI=1S/C29H35F3N8O4S/c1-5-18-13-19(22-8-9-23-25(34-17-35-40(22)23)38-45(42,43)12-10-29(30,31)32)14-20-15-33-26(37-24(18)20)36-21-7-6-11-39(16-21)27(41)44-28(2,3)4/h8-9,13-15,17,21H,5-7,10-12,16H2,1-4H3,(H,33,36,37)(H,34,35,38)/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 648.71 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-ethyl-6-[4-(3,3,3-trifluoropropylsulfonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156822715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).