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

C31H30FN3O4 — CID 58167855

IUPAC1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C31H30FN3O4/c1-20-4-2-5-21(12-20)13-25(37)14-22-7-8-26(16-28(22)32)39-27-9-10-33-30(17-27)29-15-23(18-34-29)31(38)35-11-3-6-24(36)19-35/h2,4-5,7-10,12,15-18,24,34,36H,3,6,11,13-14,19H2,1H3
InChIKeyGPCBPTVFXWTYIH-UHFFFAOYSA-N
MW527.60 g/mol
LogP5.27
Rot. Bonds8

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

1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 58167855) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
PubChem CID58167855
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C31H30FN3O4/c1-20-4-2-5-21(12-20)13-25(37)14-22-7-8-26(16-28(22)32)39-27-9-10-33-30(17-27)29-15-23(18-34-29)31(38)35-11-3-6-24(36)19-35/h2,4-5,7-10,12,15-18,24,34,36H,3,6,11,13-14,19H2,1H3
InChIKeyGPCBPTVFXWTYIH-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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(4-methoxyphenyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507829
2-{2-[(3,4-Difluorophenoxy)methyl]-5-Methoxypyridin-4-Yl}-1,5,6,7-Tetrahydro-4h-Pyrrolo[3,2-C]pyridin-4-One
CID 66575095
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
6-[[3-(5-fluoro-2-pyridinyl)-5-methyl-1,2-oxazol-4-yl]methoxy]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 68443348
US11339157, Example 4
CID 142566481
US11339157, Example 7
CID 142566502
US11339157, Example 3
CID 142566514
US11339157, Example 9
CID 142566519
US11339157, Example 6
CID 142566544
US11339157, Example 16
CID 142566552
WO2022101184, Example 6
CID 163298526
WO2022101184, Example 8
CID 163298530

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one (CID 58167855) is 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCCC(O)C5)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
The InChIKey is GPCBPTVFXWTYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-20-4-2-5-21(12-20)13-25(37)14-22-7-8-26(16-28(22)32)39-27-9-10-33-30(17-27)29-15-23(18-34-29)31(38)35-11-3-6-24(36)19-35/h2,4-5,7-10,12,15-18,24,34,36H,3,6,11,13-14,19H2,1H3.
What are the key properties of 1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one?
1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)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-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 58167855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).