5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde

C21H13F4N3O — CID 175540673

IUPAC5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde
SMILESC#Cc1ccc(Nc2c(C=O)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1
InChIInChI=1S/C21H13F4N3O/c1-2-11-3-4-16(15(22)7-11)28-20-14(10-29)9-13(17(23)19(20)25)8-12-5-6-27-21(26)18(12)24/h1,3-7,9-10,28H,8H2,(H2,26,27)
InChIKeyMFXYXCSMQRVCHX-UHFFFAOYSA-N
MW399.35 g/mol
LogP4.35
Rot. Bonds5

About 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde

5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde (PubChem CID 175540673) has the molecular formula C21H13F4N3O and a molecular weight of 399.35 g/mol. Its IUPAC name is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde.

Molecular Properties

Compound Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde
PubChem CID175540673
Molecular FormulaC21H13F4N3O
Molecular Weight399.35 g/mol
Exact Mass399.10
IUPAC Name5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde
SMILESC#Cc1ccc(Nc2c(C=O)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1
InChIInChI=1S/C21H13F4N3O/c1-2-11-3-4-16(15(22)7-11)28-20-14(10-29)9-13(17(23)19(20)25)8-12-5-6-27-21(26)18(12)24/h1,3-7,9-10,28H,8H2,(H2,26,27)
InChIKeyMFXYXCSMQRVCHX-UHFFFAOYSA-N
XLogP4.35
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde?
The IUPAC name of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde (CID 175540673) is 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde.
What is the SMILES notation for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde?
The canonical SMILES for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde is C#Cc1ccc(Nc2c(C=O)cc(Cc3ccnc(N)c3F)c(F)c2F)c(F)c1.
What is the InChIKey of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde?
The InChIKey is MFXYXCSMQRVCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3O/c1-2-11-3-4-16(15(22)7-11)28-20-14(10-29)9-13(17(23)19(20)25)8-12-5-6-27-21(26)18(12)24/h1,3-7,9-10,28H,8H2,(H2,26,27).
What are the key properties of 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde?
5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde has a molecular weight of 399.35 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-3-fluoro-4-pyridinyl)methyl]-2-(4-ethynyl-2-fluoroanilino)-3,4-difluorobenzaldehyde is sourced from PubChem (CID 175540673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).