N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide

C19H15F4N7O4S2 — CID 135262434

IUPACN-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc2c(Nc3ccncc3F)nc(-c3cccc(C(F)(F)F)n3)nn2c1)S(C)(=O)=O
InChIInChI=1S/C19H15F4N7O4S2/c1-35(31,32)30(36(2,33)34)11-8-15-18(26-13-6-7-24-9-12(13)20)27-17(28-29(15)10-11)14-4-3-5-16(25-14)19(21,22)23/h3-10H,1-2H3,(H,24,26,27,28)
InChIKeyJNIWCLURYXPLQV-UHFFFAOYSA-N
MW545.50 g/mol
LogP2.81
Rot. Bonds6

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

N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 135262434) has the molecular formula C19H15F4N7O4S2 and a molecular weight of 545.50 g/mol. Its IUPAC name is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID135262434
Molecular FormulaC19H15F4N7O4S2
Molecular Weight545.50 g/mol
Exact Mass545.06
IUPAC NameN-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide
SMILESCS(=O)(=O)N(c1cc2c(Nc3ccncc3F)nc(-c3cccc(C(F)(F)F)n3)nn2c1)S(C)(=O)=O
InChIInChI=1S/C19H15F4N7O4S2/c1-35(31,32)30(36(2,33)34)11-8-15-18(26-13-6-7-24-9-12(13)20)27-17(28-29(15)10-11)14-4-3-5-16(25-14)19(21,22)23/h3-10H,1-2H3,(H,24,26,27,28)
InChIKeyJNIWCLURYXPLQV-UHFFFAOYSA-N
XLogP2.81
TPSA139.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide (CID 135262434) is N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(c1cc2c(Nc3ccncc3F)nc(-c3cccc(C(F)(F)F)n3)nn2c1)S(C)(=O)=O.
What is the InChIKey of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is JNIWCLURYXPLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F4N7O4S2/c1-35(31,32)30(36(2,33)34)11-8-15-18(26-13-6-7-24-9-12(13)20)27-17(28-29(15)10-11)14-4-3-5-16(25-14)19(21,22)23/h3-10H,1-2H3,(H,24,26,27,28).
What are the key properties of N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide?
N-[4-[(3-fluoro-4-pyridinyl)amino]-2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 545.50 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 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-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 135262434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).