1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C27H24ClF3N4O3 — CID 166165759

IUPAC1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCOc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1C[C@H](C)C(F)(F)C1
InChIInChI=1S/C27H24ClF3N4O3/c1-15-13-34(14-27(15,30)31)23-9-17(12-32-25(23)38-3)20-11-18(29)10-19(24(20)36)16-4-5-22(21(28)8-16)35-7-6-33(2)26(35)37/h4-12,15,36H,13-14H2,1-3H3/t15-/m0/s1
InChIKeyMJNAUVBQXGRLCF-HNNXBMFYSA-N
MW544.96 g/mol
LogP5.50
Rot. Bonds5

About 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165759) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165759
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC Name1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCOc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1C[C@H](C)C(F)(F)C1
InChIInChI=1S/C27H24ClF3N4O3/c1-15-13-34(14-27(15,30)31)23-9-17(12-32-25(23)38-3)20-11-18(29)10-19(24(20)36)16-4-5-22(21(28)8-16)35-7-6-33(2)26(35)37/h4-12,15,36H,13-14H2,1-3H3/t15-/m0/s1
InChIKeyMJNAUVBQXGRLCF-HNNXBMFYSA-N
XLogP5.50
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166165759) is 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is COc1ncc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc1N1C[C@H](C)C(F)(F)C1.
What is the InChIKey of 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is MJNAUVBQXGRLCF-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-15-13-34(14-27(15,30)31)23-9-17(12-32-25(23)38-3)20-11-18(29)10-19(24(20)36)16-4-5-22(21(28)8-16)35-7-6-33(2)26(35)37/h4-12,15,36H,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 544.96 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).