1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C27H29ClFN5O3 — CID 166165724

IUPAC1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCN1C=C(c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)C=C(N2CCC[C@H](N)C2)C1O
InChIInChI=1S/C27H29ClFN5O3/c1-31-8-9-34(27(31)37)23-6-5-16(10-22(23)28)20-12-18(29)13-21(25(20)35)17-11-24(26(36)32(2)14-17)33-7-3-4-19(30)15-33/h5-6,8-14,19,26,35-36H,3-4,7,15,30H2,1-2H3/t19-,26?/m0/s1
InChIKeyQKSUPGREODDXDV-SXMXNQBWSA-N
MW526.01 g/mol
LogP3.25
Rot. Bonds4

About 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166165724) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166165724
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCN1C=C(c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)C=C(N2CCC[C@H](N)C2)C1O
InChIInChI=1S/C27H29ClFN5O3/c1-31-8-9-34(27(31)37)23-6-5-16(10-22(23)28)20-12-18(29)13-21(25(20)35)17-11-24(26(36)32(2)14-17)33-7-3-4-19(30)15-33/h5-6,8-14,19,26,35-36H,3-4,7,15,30H2,1-2H3/t19-,26?/m0/s1
InChIKeyQKSUPGREODDXDV-SXMXNQBWSA-N
XLogP3.25
TPSA99.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166165724) is 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is CN1C=C(c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)C=C(N2CCC[C@H](N)C2)C1O.
What is the InChIKey of 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is QKSUPGREODDXDV-SXMXNQBWSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-31-8-9-34(27(31)37)23-6-5-16(10-22(23)28)20-12-18(29)13-21(25(20)35)17-11-24(26(36)32(2)14-17)33-7-3-4-19(30)15-33/h5-6,8-14,19,26,35-36H,3-4,7,15,30H2,1-2H3/t19-,26?/m0/s1.
What are the key properties of 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 526.01 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[(3S)-3-aminopiperidin-1-yl]-2-hydroxy-1-methyl-2H-pyridin-5-yl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).