N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C27H26FN7O2S — CID 90386524

IUPACN-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1
InChIInChI=1S/C27H26FN7O2S/c1-27(2,3)34-38(36,37)22-14-19(15-29-17-22)25-32-26(31-16-21-6-4-5-12-30-21)24-23(11-13-35(24)33-25)18-7-9-20(28)10-8-18/h4-15,17,34H,16H2,1-3H3,(H,31,32,33)
InChIKeyCGYKHDXMSRGWQR-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.68
Rot. Bonds7

About N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386524) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386524
Molecular FormulaC27H26FN7O2S
Molecular Weight531.62 g/mol
Exact Mass531.19
IUPAC NameN-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1
InChIInChI=1S/C27H26FN7O2S/c1-27(2,3)34-38(36,37)22-14-19(15-29-17-22)25-32-26(31-16-21-6-4-5-12-30-21)24-23(11-13-35(24)33-25)18-7-9-20(28)10-8-18/h4-15,17,34H,16H2,1-3H3,(H,31,32,33)
InChIKeyCGYKHDXMSRGWQR-UHFFFAOYSA-N
XLogP4.68
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386524) is N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1.
What is the InChIKey of N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is CGYKHDXMSRGWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c1-27(2,3)34-38(36,37)22-14-19(15-29-17-22)25-32-26(31-16-21-6-4-5-12-30-21)24-23(11-13-35(24)33-25)18-7-9-20(28)10-8-18/h4-15,17,34H,16H2,1-3H3,(H,31,32,33).
What are the key properties of N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 531.62 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[5-(4-fluorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).