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

C26H22ClF3N4O3 — CID 166165563

IUPAC1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC(F)(F)[C@@](C)(O)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H22ClF3N4O3/c1-25(37)13-33(14-26(25,29)30)22-10-16(5-6-31-22)19-12-17(28)11-18(23(19)35)15-3-4-21(20(27)9-15)34-8-7-32(2)24(34)36/h3-12,35,37H,13-14H2,1-2H3/t25-/m0/s1
InChIKeyJUGFALSGOODZOQ-VWLOTQADSA-N
MW530.93 g/mol
LogP4.61
Rot. Bonds4

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

1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165563) has the molecular formula C26H22ClF3N4O3 and a molecular weight of 530.93 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165563
Molecular FormulaC26H22ClF3N4O3
Molecular Weight530.93 g/mol
Exact Mass530.13
IUPAC Name1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC(F)(F)[C@@](C)(O)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C26H22ClF3N4O3/c1-25(37)13-33(14-26(25,29)30)22-10-16(5-6-31-22)19-12-17(28)11-18(23(19)35)15-3-4-21(20(27)9-15)34-8-7-32(2)24(34)36/h3-12,35,37H,13-14H2,1-2H3/t25-/m0/s1
InChIKeyJUGFALSGOODZOQ-VWLOTQADSA-N
XLogP4.61
TPSA83.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166165563) is 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CC(F)(F)[C@@](C)(O)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is JUGFALSGOODZOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3/c1-25(37)13-33(14-26(25,29)30)22-10-16(5-6-31-22)19-12-17(28)11-18(23(19)35)15-3-4-21(20(27)9-15)34-8-7-32(2)24(34)36/h3-12,35,37H,13-14H2,1-2H3/t25-/m0/s1.
What are the key properties of 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 530.93 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[2-[(4S)-3,3-difluoro-4-hydroxy-4-methylpyrrolidin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).