1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one

C21H20BrFN2O2 — CID 142308633

IUPAC1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3
InChIKeyBMDYISOMLXPJSG-UHFFFAOYSA-N
MW431.31 g/mol
LogP6.02
Rot. Bonds7

About 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one

1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one (PubChem CID 142308633) has the molecular formula C21H20BrFN2O2 and a molecular weight of 431.31 g/mol. Its IUPAC name is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
PubChem CID142308633
Molecular FormulaC21H20BrFN2O2
Molecular Weight431.31 g/mol
Exact Mass430.07
IUPAC Name1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one
SMILESCC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1
InChIInChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3
InChIKeyBMDYISOMLXPJSG-UHFFFAOYSA-N
XLogP6.02
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The IUPAC name of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one (CID 142308633) is 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one.
What is the SMILES notation for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The canonical SMILES for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one is CC(C)(F)c1nc(Oc2ccc(Br)cc2)ccc1C(=O)CCC1C=CN=C1.
What is the InChIKey of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
The InChIKey is BMDYISOMLXPJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O2/c1-21(2,23)20-17(18(26)9-3-14-11-12-24-13-14)8-10-19(25-20)27-16-6-4-15(22)5-7-16/h4-8,10-14H,3,9H2,1-2H3.
What are the key properties of 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one?
1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one has a molecular weight of 431.31 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-bromophenoxy)-2-(2-fluoropropan-2-yl)-3-pyridinyl]-3-(3H-pyrrol-3-yl)propan-1-one is sourced from PubChem (CID 142308633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).