[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate

C19H17F3N4O3 — CID 142912702

IUPAC[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/CC(O)CO)c1ccc(F)c(F)c1Nc1ccc(C#C)cc1F
InChIInChI=1S/C19H17F3N4O3/c1-2-10-3-6-15(14(21)7-10)26-17-12(4-5-13(20)16(17)22)18(23)29-19(24)25-8-11(28)9-27/h1,3-7,11,23,26-28H,8-9H2,(H2,24,25)/b23-18-
InChIKeyVLCDZGTWVRBQFP-NKFKGCMQSA-N
MW406.36 g/mol
LogP1.84
Rot. Bonds6

About [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate

[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate (PubChem CID 142912702) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate.

Molecular Properties

Compound Name[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate
PubChem CID142912702
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/CC(O)CO)c1ccc(F)c(F)c1Nc1ccc(C#C)cc1F
InChIInChI=1S/C19H17F3N4O3/c1-2-10-3-6-15(14(21)7-10)26-17-12(4-5-13(20)16(17)22)18(23)29-19(24)25-8-11(28)9-27/h1,3-7,11,23,26-28H,8-9H2,(H2,24,25)/b23-18-
InChIKeyVLCDZGTWVRBQFP-NKFKGCMQSA-N
XLogP1.84
TPSA123.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate?
The IUPAC name of [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate (CID 142912702) is [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate.
What is the SMILES notation for [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate?
The canonical SMILES for [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate is [H]/N=C(\O/C(N)=N/CC(O)CO)c1ccc(F)c(F)c1Nc1ccc(C#C)cc1F.
What is the InChIKey of [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate?
The InChIKey is VLCDZGTWVRBQFP-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-2-10-3-6-15(14(21)7-10)26-17-12(4-5-13(20)16(17)22)18(23)29-19(24)25-8-11(28)9-27/h1,3-7,11,23,26-28H,8-9H2,(H2,24,25)/b23-18-.
What are the key properties of [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate?
[N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate has a molecular weight of 406.36 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2,3-dihydroxypropyl)carbamimidoyl] 2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzenecarboximidate is sourced from PubChem (CID 142912702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).