2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C26H21F2N3O4 — CID 45485611

IUPAC2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1
InChIInChI=1S/C26H21F2N3O4/c1-14-5-7-18(26(32)33)22(9-14)34-24-19(27)12-20(28)25(31-24)35-23-11-17(6-8-21(23)30)16-4-2-3-15(10-16)13-29/h2-12H,13,29-30H2,1H3,(H,32,33)
InChIKeyZWKOWNMFJBUUGV-UHFFFAOYSA-N
MW477.47 g/mol
LogP5.66
Rot. Bonds7

About 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 45485611) has the molecular formula C26H21F2N3O4 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
PubChem CID45485611
Molecular FormulaC26H21F2N3O4
Molecular Weight477.47 g/mol
Exact Mass477.15
IUPAC Name2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1
InChIInChI=1S/C26H21F2N3O4/c1-14-5-7-18(26(32)33)22(9-14)34-24-19(27)12-20(28)25(31-24)35-23-11-17(6-8-21(23)30)16-4-2-3-15(10-16)13-29/h2-12H,13,29-30H2,1H3,(H,32,33)
InChIKeyZWKOWNMFJBUUGV-UHFFFAOYSA-N
XLogP5.66
TPSA120.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.47
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 45485611) is 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(-c4cccc(CN)c4)ccc3N)c(F)cc2F)c1.
What is the InChIKey of 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is ZWKOWNMFJBUUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O4/c1-14-5-7-18(26(32)33)22(9-14)34-24-19(27)12-20(28)25(31-24)35-23-11-17(6-8-21(23)30)16-4-2-3-15(10-16)13-29/h2-12H,13,29-30H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 477.47 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-amino-5-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 45485611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).