1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one

C30H31ClFN5O3 — CID 166165575

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CCOCC6)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H31ClFN5O3/c1-34-8-13-37(30(34)39)27-3-2-20(16-26(27)31)24-18-22(32)19-25(29(24)38)21-4-7-33-28(17-21)36-11-9-35(10-12-36)23-5-14-40-15-6-23/h2-4,7-8,13,16-19,23,38H,5-6,9-12,14-15H2,1H3
InChIKeyRSFFPWONMIYERL-UHFFFAOYSA-N
MW564.06 g/mol
LogP4.70
Rot. Bonds5

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166165575) has the molecular formula C30H31ClFN5O3 and a molecular weight of 564.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166165575
Molecular FormulaC30H31ClFN5O3
Molecular Weight564.06 g/mol
Exact Mass563.21
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CCOCC6)CC5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C30H31ClFN5O3/c1-34-8-13-37(30(34)39)27-3-2-20(16-26(27)31)24-18-22(32)19-25(29(24)38)21-4-7-33-28(17-21)36-11-9-35(10-12-36)23-5-14-40-15-6-23/h2-4,7-8,13,16-19,23,38H,5-6,9-12,14-15H2,1H3
InChIKeyRSFFPWONMIYERL-UHFFFAOYSA-N
XLogP4.70
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.06
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235786
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235944
6-chloro-1-(3-ethyl-2-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235058
1-[(3S)-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146235144
6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235593
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propan-2-yl-4-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235757
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-4-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235759
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-methyl-4-propyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235787
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235856
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235878
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[3-(2-methylpropyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 146235905
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235947

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one (CID 166165575) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4ccnc(N5CCN(C6CCOCC6)CC5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is RSFFPWONMIYERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O3/c1-34-8-13-37(30(34)39)27-3-2-20(16-26(27)31)24-18-22(32)19-25(29(24)38)21-4-7-33-28(17-21)36-11-9-35(10-12-36)23-5-14-40-15-6-23/h2-4,7-8,13,16-19,23,38H,5-6,9-12,14-15H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 564.06 g/mol, XLogP of 4.70, 5 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-[2-[4-(oxan-4-yl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166165575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).