2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine

C22H24FN7O — CID 121288284

IUPAC2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1n[nH]nc1-c1ccnc(-c2ncn(C)c2-c2ccc(F)cc2OCCN(C)C)c1
InChIInChI=1S/C22H24FN7O/c1-14-20(27-28-26-14)15-7-8-24-18(11-15)21-22(30(4)13-25-21)17-6-5-16(23)12-19(17)31-10-9-29(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,26,27,28)
InChIKeyOBTORONAZDNMKM-UHFFFAOYSA-N
MW421.48 g/mol
LogP3.32
Rot. Bonds7

About 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine

2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 121288284) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine
PubChem CID121288284
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine
SMILESCc1n[nH]nc1-c1ccnc(-c2ncn(C)c2-c2ccc(F)cc2OCCN(C)C)c1
InChIInChI=1S/C22H24FN7O/c1-14-20(27-28-26-14)15-7-8-24-18(11-15)21-22(30(4)13-25-21)17-6-5-16(23)12-19(17)31-10-9-29(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,26,27,28)
InChIKeyOBTORONAZDNMKM-UHFFFAOYSA-N
XLogP3.32
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 121288284) is 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1n[nH]nc1-c1ccnc(-c2ncn(C)c2-c2ccc(F)cc2OCCN(C)C)c1.
What is the InChIKey of 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is OBTORONAZDNMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-14-20(27-28-26-14)15-7-8-24-18(11-15)21-22(30(4)13-25-21)17-6-5-16(23)12-19(17)31-10-9-29(2)3/h5-8,11-13H,9-10H2,1-4H3,(H,26,27,28).
What are the key properties of 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine?
2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 421.48 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[3-methyl-5-[4-(5-methyl-2H-triazol-4-yl)-2-pyridinyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 121288284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).