4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

C21H16BrFN6O2 — CID 145209156

IUPAC4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN6O2/c1-11-20(27-28-29(11)10-12-2-4-13(22)5-3-12)26-21(31)16-9-18(19(24)30)25-17-8-14(23)6-7-15(16)17/h2-9H,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyAOUXOKPOHCLEKO-UHFFFAOYSA-N
MW483.30 g/mol
LogP3.44
Rot. Bonds5

About 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (PubChem CID 145209156) has the molecular formula C21H16BrFN6O2 and a molecular weight of 483.30 g/mol. Its IUPAC name is 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
PubChem CID145209156
Molecular FormulaC21H16BrFN6O2
Molecular Weight483.30 g/mol
Exact Mass482.05
IUPAC Name4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
SMILESCc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)nnn1Cc1ccc(Br)cc1
InChIInChI=1S/C21H16BrFN6O2/c1-11-20(27-28-29(11)10-12-2-4-13(22)5-3-12)26-21(31)16-9-18(19(24)30)25-17-8-14(23)6-7-15(16)17/h2-9H,10H2,1H3,(H2,24,30)(H,26,31)
InChIKeyAOUXOKPOHCLEKO-UHFFFAOYSA-N
XLogP3.44
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The IUPAC name of 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide (CID 145209156) is 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide.
What is the SMILES notation for 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The canonical SMILES for 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)nnn1Cc1ccc(Br)cc1.
What is the InChIKey of 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
The InChIKey is AOUXOKPOHCLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN6O2/c1-11-20(27-28-29(11)10-12-2-4-13(22)5-3-12)26-21(31)16-9-18(19(24)30)25-17-8-14(23)6-7-15(16)17/h2-9H,10H2,1H3,(H2,24,30)(H,26,31).
What are the key properties of 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide?
4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide has a molecular weight of 483.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-bromophenyl)methyl]-5-methyltriazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide is sourced from PubChem (CID 145209156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).