N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide

C18H14F3N7O2S — CID 126484227

IUPACN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C18H14F3N7O2S/c1-31(29,30)27-15-10-11(7-8-22-15)23-17-13-5-3-9-28(13)26-16(25-17)12-4-2-6-14(24-12)18(19,20)21/h2-10H,1H3,(H2,22,23,25,26,27)
InChIKeyBRHYWJYBHCMXEZ-UHFFFAOYSA-N
MW449.42 g/mol
LogP3.32
Rot. Bonds5

About N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide

N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide (PubChem CID 126484227) has the molecular formula C18H14F3N7O2S and a molecular weight of 449.42 g/mol. Its IUPAC name is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide
PubChem CID126484227
Molecular FormulaC18H14F3N7O2S
Molecular Weight449.42 g/mol
Exact Mass449.09
IUPAC NameN-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIInChI=1S/C18H14F3N7O2S/c1-31(29,30)27-15-10-11(7-8-22-15)23-17-13-5-3-9-28(13)26-16(25-17)12-4-2-6-14(24-12)18(19,20)21/h2-10H,1H3,(H2,22,23,25,26,27)
InChIKeyBRHYWJYBHCMXEZ-UHFFFAOYSA-N
XLogP3.32
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide (CID 126484227) is N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1.
What is the InChIKey of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide?
The InChIKey is BRHYWJYBHCMXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O2S/c1-31(29,30)27-15-10-11(7-8-22-15)23-17-13-5-3-9-28(13)26-16(25-17)12-4-2-6-14(24-12)18(19,20)21/h2-10H,1H3,(H2,22,23,25,26,27).
What are the key properties of N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide?
N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide has a molecular weight of 449.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 126484227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).