3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C17H14FN3O3 — CID 87660108

IUPAC3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC(O)c2ccccc2F)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H14FN3O3/c18-12-4-2-1-3-11(12)13(22)9-20-14-15(17(24)16(14)23)21-10-5-7-19-8-6-10/h1-8,13,20,22H,9H2,(H,19,21)
InChIKeyOOVSVPVGCHIMPQ-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.71
Rot. Bonds6

About 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 87660108) has the molecular formula C17H14FN3O3 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID87660108
Molecular FormulaC17H14FN3O3
Molecular Weight327.31 g/mol
Exact Mass327.10
IUPAC Name3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCC(O)c2ccccc2F)c(Nc2ccncc2)c1=O
InChIInChI=1S/C17H14FN3O3/c18-12-4-2-1-3-11(12)13(22)9-20-14-15(17(24)16(14)23)21-10-5-7-19-8-6-10/h1-8,13,20,22H,9H2,(H,19,21)
InChIKeyOOVSVPVGCHIMPQ-UHFFFAOYSA-N
XLogP1.71
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 87660108) is 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCC(O)c2ccccc2F)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is OOVSVPVGCHIMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c18-12-4-2-1-3-11(12)13(22)9-20-14-15(17(24)16(14)23)21-10-5-7-19-8-6-10/h1-8,13,20,22H,9H2,(H,19,21).
What are the key properties of 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 327.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87660108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).