tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C27H27F3N8O3 — CID 126484157

IUPACtert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C27H27F3N8O3/c1-26(2,3)41-25(40)37-13-5-9-19(37)24(39)34-21-15-16(11-12-31-21)32-23-18-8-6-14-38(18)36-22(35-23)17-7-4-10-20(33-17)27(28,29)30/h4,6-8,10-12,14-15,19H,5,9,13H2,1-3H3,(H2,31,32,34,35,36,39)
InChIKeyVYGCMJUUVAHKFT-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 126484157) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID126484157
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Nametert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C27H27F3N8O3/c1-26(2,3)41-25(40)37-13-5-9-19(37)24(39)34-21-15-16(11-12-31-21)32-23-18-8-6-14-38(18)36-22(35-23)17-7-4-10-20(33-17)27(28,29)30/h4,6-8,10-12,14-15,19H,5,9,13H2,1-3H3,(H2,31,32,34,35,36,39)
InChIKeyVYGCMJUUVAHKFT-UHFFFAOYSA-N
XLogP5.29
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 126484157) is tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is VYGCMJUUVAHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-26(2,3)41-25(40)37-13-5-9-19(37)24(39)34-21-15-16(11-12-31-21)32-23-18-8-6-14-38(18)36-22(35-23)17-7-4-10-20(33-17)27(28,29)30/h4,6-8,10-12,14-15,19H,5,9,13H2,1-3H3,(H2,31,32,34,35,36,39).
What are the key properties of tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 568.56 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126484157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).