benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C25H24F2N6O4 — CID 11477732

IUPACbenzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCc4ccccc4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C25H24F2N6O4/c1-14(2)21-20(31-25(35)37-12-15-7-5-4-6-8-15)11-33-22(21)23(28-13-29-33)30-19-9-16(24(34)32-36-3)17(26)10-18(19)27/h4-11,13-14H,12H2,1-3H3,(H,31,35)(H,32,34)(H,28,29,30)
InChIKeyPPVAFAVLEHZTSB-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.91
Rot. Bonds8

About benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 11477732) has the molecular formula C25H24F2N6O4 and a molecular weight of 510.50 g/mol. Its IUPAC name is benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID11477732
Molecular FormulaC25H24F2N6O4
Molecular Weight510.50 g/mol
Exact Mass510.18
IUPAC Namebenzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCc4ccccc4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C25H24F2N6O4/c1-14(2)21-20(31-25(35)37-12-15-7-5-4-6-8-15)11-33-22(21)23(28-13-29-33)30-19-9-16(24(34)32-36-3)17(26)10-18(19)27/h4-11,13-14H,12H2,1-3H3,(H,31,35)(H,32,34)(H,28,29,30)
InChIKeyPPVAFAVLEHZTSB-UHFFFAOYSA-N
XLogP4.91
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 11477732) is benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CONC(=O)c1cc(Nc2ncnn3cc(NC(=O)OCc4ccccc4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is PPVAFAVLEHZTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O4/c1-14(2)21-20(31-25(35)37-12-15-7-5-4-6-8-15)11-33-22(21)23(28-13-29-33)30-19-9-16(24(34)32-36-3)17(26)10-18(19)27/h4-11,13-14H,12H2,1-3H3,(H,31,35)(H,32,34)(H,28,29,30).
What are the key properties of benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 510.50 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[2,4-difluoro-5-(methoxycarbamoyl)anilino]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 11477732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).