tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate

C24H25FN8O4 — CID 135262360

IUPACtert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNC(=O)OC(C)(C)C)cn3n2)n1
InChIInChI=1S/C24H25FN8O4/c1-24(2,3)37-23(35)27-12-19(34)28-14-10-18-22(30-16-8-9-26-11-15(16)25)31-21(32-33(18)13-14)17-6-5-7-20(29-17)36-4/h5-11,13H,12H2,1-4H3,(H,27,35)(H,28,34)(H,26,30,31,32)
InChIKeyVGCHPXGQTPHMHA-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 135262360) has the molecular formula C24H25FN8O4 and a molecular weight of 508.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate
PubChem CID135262360
Molecular FormulaC24H25FN8O4
Molecular Weight508.51 g/mol
Exact Mass508.20
IUPAC Nametert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNC(=O)OC(C)(C)C)cn3n2)n1
InChIInChI=1S/C24H25FN8O4/c1-24(2,3)37-23(35)27-12-19(34)28-14-10-18-22(30-16-8-9-26-11-15(16)25)31-21(32-33(18)13-14)17-6-5-7-20(29-17)36-4/h5-11,13H,12H2,1-4H3,(H,27,35)(H,28,34)(H,26,30,31,32)
InChIKeyVGCHPXGQTPHMHA-UHFFFAOYSA-N
XLogP3.54
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate (CID 135262360) is tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNC(=O)OC(C)(C)C)cn3n2)n1.
What is the InChIKey of tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is VGCHPXGQTPHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O4/c1-24(2,3)37-23(35)27-12-19(34)28-14-10-18-22(30-16-8-9-26-11-15(16)25)31-21(32-33(18)13-14)17-6-5-7-20(29-17)36-4/h5-11,13H,12H2,1-4H3,(H,27,35)(H,28,34)(H,26,30,31,32).
What are the key properties of tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 508.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 135262360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).