N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide

C26H19F2N5O2 — CID 155779220

IUPACN-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(-n4ccnc4)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1
InChIInChI=1S/C26H19F2N5O2/c1-16-19(26(34)31-14-17-11-24(27)32-25(28)12-17)3-2-4-22(16)35-23-7-8-30-21-13-18(5-6-20(21)23)33-10-9-29-15-33/h2-13,15H,14H2,1H3,(H,31,34)
InChIKeyKNYFFGZEYIQJBA-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.12
Rot. Bonds6

About N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide

N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide (PubChem CID 155779220) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide
PubChem CID155779220
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC NameN-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide
SMILESCc1c(Oc2ccnc3cc(-n4ccnc4)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1
InChIInChI=1S/C26H19F2N5O2/c1-16-19(26(34)31-14-17-11-24(27)32-25(28)12-17)3-2-4-22(16)35-23-7-8-30-21-13-18(5-6-20(21)23)33-10-9-29-15-33/h2-13,15H,14H2,1H3,(H,31,34)
InChIKeyKNYFFGZEYIQJBA-UHFFFAOYSA-N
XLogP5.12
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide?
The IUPAC name of N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide (CID 155779220) is N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide.
What is the SMILES notation for N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide?
The canonical SMILES for N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide is Cc1c(Oc2ccnc3cc(-n4ccnc4)ccc23)cccc1C(=O)NCc1cc(F)nc(F)c1.
What is the InChIKey of N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide?
The InChIKey is KNYFFGZEYIQJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c1-16-19(26(34)31-14-17-11-24(27)32-25(28)12-17)3-2-4-22(16)35-23-7-8-30-21-13-18(5-6-20(21)23)33-10-9-29-15-33/h2-13,15H,14H2,1H3,(H,31,34).
What are the key properties of N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide?
N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide has a molecular weight of 471.47 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluoro-4-pyridinyl)methyl]-3-(7-imidazol-1-ylquinolin-4-yl)oxy-2-methylbenzamide is sourced from PubChem (CID 155779220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).