tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C25H25ClFN5O3 — CID 118145132

About tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 118145132) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• PubChem CID: 118145132
• Molecular Formula: C25H25ClFN5O3
• Molecular Weight: 497.96 g/mol
• Exact Mass: 497.16
• IUPAC Name: tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
• SMILES: Cc1c(NC(=O)OC(C)(C)C)cn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C25H25ClFN5O3/c1-15-20(31-24(33)35-25(2,3)4)12-32-22(15)23(28-14-29-32)30-18-8-9-21(19(26)11-18)34-13-16-6-5-7-17(27)10-16/h5-12,14H,13H2,1-4H3,(H,31,33)(H,28,29,30)
• InChIKey: XSHAGJWFEWFQQU-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 89.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.96
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 118145132) is tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is Cc1c(NC(=O)OC(C)(C)C)cn2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

The InChIKey is XSHAGJWFEWFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-15-20(31-24(33)35-25(2,3)4)12-32-22(15)23(28-14-29-32)30-18-8-9-21(19(26)11-18)34-13-16-6-5-7-17(27)10-16/h5-12,14H,13H2,1-4H3,(H,31,33)(H,28,29,30).

What are the key properties of tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?

tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 497.96 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 118145132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).