1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C26H26ClFN6O2 — CID 166167333

IUPAC1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN[C@H](CN)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H26ClFN6O2/c1-32-8-9-34(26(32)36)23-3-2-16(10-22(23)27)20-12-18(28)13-21(25(20)35)17-4-5-31-24(11-17)33-7-6-30-19(14-29)15-33/h2-5,8-13,19,30,35H,6-7,14-15,29H2,1H3/t19-/m1/s1
InChIKeyZEENPEVUQRZYMM-LJQANCHMSA-N
MW508.99 g/mol
LogP3.14
Rot. Bonds5

About 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167333) has the molecular formula C26H26ClFN6O2 and a molecular weight of 508.99 g/mol. Its IUPAC name is 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166167333
Molecular FormulaC26H26ClFN6O2
Molecular Weight508.99 g/mol
Exact Mass508.18
IUPAC Name1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN[C@H](CN)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H26ClFN6O2/c1-32-8-9-34(26(32)36)23-3-2-16(10-22(23)27)20-12-18(28)13-21(25(20)35)17-4-5-31-24(11-17)33-7-6-30-19(14-29)15-33/h2-5,8-13,19,30,35H,6-7,14-15,29H2,1H3/t19-/m1/s1
InChIKeyZEENPEVUQRZYMM-LJQANCHMSA-N
XLogP3.14
TPSA101.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166165740
1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
CID 166166034
1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166166329
1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166166073
1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166166652
1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167408
1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166167252
1-[4-[3-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-pyridinyl]-2-hydroxy-5-methylphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166166634
1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 171796035
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one
CID 166166690
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-[(3R)-3-methylpiperazin-1-yl]indol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166166394
N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide
CID 166166603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167333) is 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN[C@H](CN)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is ZEENPEVUQRZYMM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26ClFN6O2/c1-32-8-9-34(26(32)36)23-3-2-16(10-22(23)27)20-12-18(28)13-21(25(20)35)17-4-5-31-24(11-17)33-7-6-30-19(14-29)15-33/h2-5,8-13,19,30,35H,6-7,14-15,29H2,1H3/t19-/m1/s1.
What are the key properties of 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 508.99 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).