[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid

C23H19BrF2N4O4 — CID 118433833

IUPAC[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H19BrF2N4O4/c24-18-6-8-29-20(18)22(31)30(17-11-15(25)10-16(26)12-17)21(28-29)19(27-23(32)33)7-9-34-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,27H,7,9,13H2,(H,32,33)
InChIKeyZGECKVNBYIJYCW-UHFFFAOYSA-N
MW533.33 g/mol
LogP4.44
Rot. Bonds8

About [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid

[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid (PubChem CID 118433833) has the molecular formula C23H19BrF2N4O4 and a molecular weight of 533.33 g/mol. Its IUPAC name is [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid.

Molecular Properties

Compound Name[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
PubChem CID118433833
Molecular FormulaC23H19BrF2N4O4
Molecular Weight533.33 g/mol
Exact Mass532.06
IUPAC Name[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
SMILESO=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C23H19BrF2N4O4/c24-18-6-8-29-20(18)22(31)30(17-11-15(25)10-16(26)12-17)21(28-29)19(27-23(32)33)7-9-34-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,27H,7,9,13H2,(H,32,33)
InChIKeyZGECKVNBYIJYCW-UHFFFAOYSA-N
XLogP4.44
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
The IUPAC name of [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid (CID 118433833) is [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid.
What is the SMILES notation for [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
The canonical SMILES for [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid is O=C(O)NC(CCOCc1ccccc1)c1nn2ccc(Br)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
The InChIKey is ZGECKVNBYIJYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF2N4O4/c24-18-6-8-29-20(18)22(31)30(17-11-15(25)10-16(26)12-17)21(28-29)19(27-23(32)33)7-9-34-13-14-4-2-1-3-5-14/h1-6,8,10-12,19,27H,7,9,13H2,(H,32,33).
What are the key properties of [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
[1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid has a molecular weight of 533.33 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid is sourced from PubChem (CID 118433833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).