1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone

C30H27F2N3O4 — CID 58167828

IUPAC1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone
SMILESCc1ccc(F)c(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)c2)c1
InChIInChI=1S/C30H27F2N3O4/c1-18-4-6-24(31)20(11-18)13-28(37)19-5-7-25(32)29(14-19)39-23-8-9-33-27(15-23)26-12-21(16-34-26)30(38)35-10-2-3-22(36)17-35/h4-9,11-12,14-16,22,34,36H,2-3,10,13,17H2,1H3
InChIKeyXHLGWUVMSSVAJX-UHFFFAOYSA-N
MW531.56 g/mol
LogP5.48
Rot. Bonds7

About 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone

1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone (PubChem CID 58167828) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone
PubChem CID58167828
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC Name1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone
SMILESCc1ccc(F)c(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)c2)c1
InChIInChI=1S/C30H27F2N3O4/c1-18-4-6-24(31)20(11-18)13-28(37)19-5-7-25(32)29(14-19)39-23-8-9-33-27(15-23)26-12-21(16-34-26)30(38)35-10-2-3-22(36)17-35/h4-9,11-12,14-16,22,34,36H,2-3,10,13,17H2,1H3
InChIKeyXHLGWUVMSSVAJX-UHFFFAOYSA-N
XLogP5.48
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone?
The IUPAC name of 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone (CID 58167828) is 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone?
The canonical SMILES for 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone is Cc1ccc(F)c(CC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)c2)c1.
What is the InChIKey of 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone?
The InChIKey is XHLGWUVMSSVAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-18-4-6-24(31)20(11-18)13-28(37)19-5-7-25(32)29(14-19)39-23-8-9-33-27(15-23)26-12-21(16-34-26)30(38)35-10-2-3-22(36)17-35/h4-9,11-12,14-16,22,34,36H,2-3,10,13,17H2,1H3.
What are the key properties of 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone?
1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone has a molecular weight of 531.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-2-(2-fluoro-5-methylphenyl)ethanone is sourced from PubChem (CID 58167828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).