N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide

C20H19FN8O4S — CID 135262386

IUPACN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNS(C)(=O)=O)cn3n2)n1
InChIInChI=1S/C20H19FN8O4S/c1-33-18-5-3-4-15(25-18)19-27-20(26-14-6-7-22-9-13(14)21)16-8-12(11-29(16)28-19)24-17(30)10-23-34(2,31)32/h3-9,11,23H,10H2,1-2H3,(H,24,30)(H,22,26,27,28)
InChIKeyLBSANYBWBAPHCV-UHFFFAOYSA-N
MW486.49 g/mol
LogP1.57
Rot. Bonds8

About N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide

N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide (PubChem CID 135262386) has the molecular formula C20H19FN8O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide.

Molecular Properties

Compound NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide
PubChem CID135262386
Molecular FormulaC20H19FN8O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNS(C)(=O)=O)cn3n2)n1
InChIInChI=1S/C20H19FN8O4S/c1-33-18-5-3-4-15(25-18)19-27-20(26-14-6-7-22-9-13(14)21)16-8-12(11-29(16)28-19)24-17(30)10-23-34(2,31)32/h3-9,11,23H,10H2,1-2H3,(H,24,30)(H,22,26,27,28)
InChIKeyLBSANYBWBAPHCV-UHFFFAOYSA-N
XLogP1.57
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide?
The IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide (CID 135262386) is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide.
What is the SMILES notation for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide?
The canonical SMILES for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide is COc1cccc(-c2nc(Nc3ccncc3F)c3cc(NC(=O)CNS(C)(=O)=O)cn3n2)n1.
What is the InChIKey of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide?
The InChIKey is LBSANYBWBAPHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O4S/c1-33-18-5-3-4-15(25-18)19-27-20(26-14-6-7-22-9-13(14)21)16-8-12(11-29(16)28-19)24-17(30)10-23-34(2,31)32/h3-9,11,23H,10H2,1-2H3,(H,24,30)(H,22,26,27,28).
What are the key properties of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide?
N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide has a molecular weight of 486.49 g/mol, XLogP of 1.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(methanesulfonamido)acetamide is sourced from PubChem (CID 135262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).