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

C24H19F2N5O4 — CID 118433745

IUPAC[1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
SMILESN#Cc1ccn2nc(C(CCOCc3ccccc3)NC(=O)O)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C24H19F2N5O4/c25-17-10-18(26)12-19(11-17)31-22(29-30-8-6-16(13-27)21(30)23(31)32)20(28-24(33)34)7-9-35-14-15-4-2-1-3-5-15/h1-6,8,10-12,20,28H,7,9,14H2,(H,33,34)
InChIKeyXXKQWTXJTPCBQI-UHFFFAOYSA-N
MW479.44 g/mol
LogP3.55
Rot. Bonds8

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

[1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid (PubChem CID 118433745) has the molecular formula C24H19F2N5O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is [1-[5-cyano-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-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
PubChem CID118433745
Molecular FormulaC24H19F2N5O4
Molecular Weight479.44 g/mol
Exact Mass479.14
IUPAC Name[1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid
SMILESN#Cc1ccn2nc(C(CCOCc3ccccc3)NC(=O)O)n(-c3cc(F)cc(F)c3)c(=O)c12
InChIInChI=1S/C24H19F2N5O4/c25-17-10-18(26)12-19(11-17)31-22(29-30-8-6-16(13-27)21(30)23(31)32)20(28-24(33)34)7-9-35-14-15-4-2-1-3-5-15/h1-6,8,10-12,20,28H,7,9,14H2,(H,33,34)
InChIKeyXXKQWTXJTPCBQI-UHFFFAOYSA-N
XLogP3.55
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cyano-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-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid (CID 118433745) is [1-[5-cyano-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-cyano-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-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid is N#Cc1ccn2nc(C(CCOCc3ccccc3)NC(=O)O)n(-c3cc(F)cc(F)c3)c(=O)c12.
What is the InChIKey of [1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
The InChIKey is XXKQWTXJTPCBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O4/c25-17-10-18(26)12-19(11-17)31-22(29-30-8-6-16(13-27)21(30)23(31)32)20(28-24(33)34)7-9-35-14-15-4-2-1-3-5-15/h1-6,8,10-12,20,28H,7,9,14H2,(H,33,34).
What are the key properties of [1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid?
[1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid has a molecular weight of 479.44 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyano-3-(3,5-difluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-phenylmethoxypropyl]carbamic acid is sourced from PubChem (CID 118433745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).