[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone

C23H22BrFN6O2 — CID 166559791

IUPAC[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone
SMILESCCn1ccc(C(=O)c2nn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2N)c1
InChIInChI=1S/C23H22BrFN6O2/c1-4-31-8-7-14(12-31)22(32)21-20(28-30(3)29-21)17-6-5-16(25)10-18(17)13(2)33-19-9-15(24)11-27-23(19)26/h5-13H,4H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeySCTGXZDHOQVNRX-CYBMUJFWSA-N
MW513.37 g/mol
LogP4.55
Rot. Bonds7

About [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone

[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone (PubChem CID 166559791) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone.

Molecular Properties

Compound Name[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone
PubChem CID166559791
Molecular FormulaC23H22BrFN6O2
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone
SMILESCCn1ccc(C(=O)c2nn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2N)c1
InChIInChI=1S/C23H22BrFN6O2/c1-4-31-8-7-14(12-31)22(32)21-20(28-30(3)29-21)17-6-5-16(25)10-18(17)13(2)33-19-9-15(24)11-27-23(19)26/h5-13H,4H2,1-3H3,(H2,26,27)/t13-/m1/s1
InChIKeySCTGXZDHOQVNRX-CYBMUJFWSA-N
XLogP4.55
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone?
The IUPAC name of [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone (CID 166559791) is [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone.
What is the SMILES notation for [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone?
The canonical SMILES for [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone is CCn1ccc(C(=O)c2nn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2N)c1.
What is the InChIKey of [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone?
The InChIKey is SCTGXZDHOQVNRX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c1-4-31-8-7-14(12-31)22(32)21-20(28-30(3)29-21)17-6-5-16(25)10-18(17)13(2)33-19-9-15(24)11-27-23(19)26/h5-13H,4H2,1-3H3,(H2,26,27)/t13-/m1/s1.
What are the key properties of [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone?
[5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone has a molecular weight of 513.37 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-2-methyltriazol-4-yl]-(1-ethylpyrrol-3-yl)methanone is sourced from PubChem (CID 166559791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).