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

C31H30FN3O4 — CID 58167811

IUPAC1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C31H30FN3O4/c1-20-2-7-28(32)22(14-20)16-25(37)15-21-3-5-26(6-4-21)39-27-8-11-33-30(18-27)29-17-23(19-34-29)31(38)35-12-9-24(36)10-13-35/h2-8,11,14,17-19,24,34,36H,9-10,12-13,15-16H2,1H3
InChIKeyBIDNFRQJAWULMF-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.27
Rot. Bonds8

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

1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (PubChem CID 58167811) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
PubChem CID58167811
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C31H30FN3O4/c1-20-2-7-28(32)22(14-20)16-25(37)15-21-3-5-26(6-4-21)39-27-8-11-33-30(18-27)29-17-23(19-34-29)31(38)35-12-9-24(36)10-13-35/h2-8,11,14,17-19,24,34,36H,9-10,12-13,15-16H2,1H3
InChIKeyBIDNFRQJAWULMF-UHFFFAOYSA-N
XLogP5.27
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?
The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one (CID 58167811) is 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one.
What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?
The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(O)CC5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?
The InChIKey is BIDNFRQJAWULMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-20-2-7-28(32)22(14-20)16-25(37)15-21-3-5-26(6-4-21)39-27-8-11-33-30(18-27)29-17-23(19-34-29)31(38)35-12-9-24(36)10-13-35/h2-8,11,14,17-19,24,34,36H,9-10,12-13,15-16H2,1H3.
What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one?
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one has a molecular weight of 527.60 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-(4-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 58167811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).