1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

C29H26ClFN6O2 — CID 166166099

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3c2cnn3C)C1
InChIInChI=1S/C29H26ClFN6O2/c1-17-16-36(7-6-32-17)27-12-19(11-26-23(27)15-33-35(26)3)22-14-20(31)13-21(28(22)38)18-4-5-25(24(30)10-18)37-9-8-34(2)29(37)39/h4-5,8-15,38H,6-7,16H2,1-3H3
InChIKeyCNKRQQOQLVXZTQ-UHFFFAOYSA-N
MW545.02 g/mol
LogP5.18
Rot. Bonds4

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166099) has the molecular formula C29H26ClFN6O2 and a molecular weight of 545.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166166099
Molecular FormulaC29H26ClFN6O2
Molecular Weight545.02 g/mol
Exact Mass544.18
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3c2cnn3C)C1
InChIInChI=1S/C29H26ClFN6O2/c1-17-16-36(7-6-32-17)27-12-19(11-26-23(27)15-33-35(26)3)22-14-20(31)13-21(28(22)38)18-4-5-25(24(30)10-18)37-9-8-34(2)29(37)39/h4-5,8-15,38H,6-7,16H2,1-3H3
InChIKeyCNKRQQOQLVXZTQ-UHFFFAOYSA-N
XLogP5.18
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.02
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166166099) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is CC1=NCCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)cc3c2cnn3C)C1.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is CNKRQQOQLVXZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O2/c1-17-16-36(7-6-32-17)27-12-19(11-26-23(27)15-33-35(26)3)22-14-20(31)13-21(28(22)38)18-4-5-25(24(30)10-18)37-9-8-34(2)29(37)39/h4-5,8-15,38H,6-7,16H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 545.02 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[1-methyl-4-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)indazol-6-yl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).