1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one

C26H24ClF2N5O2 — CID 162715385

IUPAC1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCNCC3=O)c2n1
InChIInChI=1S/C26H24ClF2N5O2/c1-15-8-23(34-13-18(29)11-31-34)19-4-3-5-24(26(19)32-15)36-14-21-20(9-17(28)10-22(21)27)16(2)33-7-6-30-12-25(33)35/h3-5,8-11,13,16,30H,6-7,12,14H2,1-2H3/t16-/m0/s1
InChIKeyLODRGNMRYGKHIY-INIZCTEOSA-N
MW511.96 g/mol
LogP4.73
Rot. Bonds6

About 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one

1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one (PubChem CID 162715385) has the molecular formula C26H24ClF2N5O2 and a molecular weight of 511.96 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one
PubChem CID162715385
Molecular FormulaC26H24ClF2N5O2
Molecular Weight511.96 g/mol
Exact Mass511.16
IUPAC Name1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one
SMILESCc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCNCC3=O)c2n1
InChIInChI=1S/C26H24ClF2N5O2/c1-15-8-23(34-13-18(29)11-31-34)19-4-3-5-24(26(19)32-15)36-14-21-20(9-17(28)10-22(21)27)16(2)33-7-6-30-12-25(33)35/h3-5,8-11,13,16,30H,6-7,12,14H2,1-2H3/t16-/m0/s1
InChIKeyLODRGNMRYGKHIY-INIZCTEOSA-N
XLogP4.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one with MolForge

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Related Compounds

(5R)-1-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-4,5-dimethylpiperazine-2,3-dione
CID 175200412
(3R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3-hydroxybutanamide
CID 138661294
N-[1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2-hydroxy-N-methylpropanamide
CID 155045638
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-2,3-dihydroxypropanamide
CID 155045665
(2R)-N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxypropanamide
CID 138661048
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]propyl]-2-hydroxyacetamide
CID 138661050
N-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 138660860
[3-[[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]amino]-3-oxopropyl]-hydroxycarbamic acid
CID 155045654
(5R)-5-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]morpholin-3-one
CID 155319336
N-[(1R)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]-2-hydroxyethyl]-2-(difluoromethoxy)acetamide
CID 138661841
1-[(1S)-1-[3-chloro-5-fluoro-2-[[2-methyl-4-(2-methyl-1,2,4-triazol-3-yl)quinolin-8-yl]oxymethyl]phenyl]ethyl]piperazine-2,3-dione
CID 155724848
CID 174022082
CID 174022082

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one?
The IUPAC name of 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one (CID 162715385) is 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one?
The canonical SMILES for 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one is Cc1cc(-n2cc(F)cn2)c2cccc(OCc3c(Cl)cc(F)cc3[C@H](C)N3CCNCC3=O)c2n1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one?
The InChIKey is LODRGNMRYGKHIY-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24ClF2N5O2/c1-15-8-23(34-13-18(29)11-31-34)19-4-3-5-24(26(19)32-15)36-14-21-20(9-17(28)10-22(21)27)16(2)33-7-6-30-12-25(33)35/h3-5,8-11,13,16,30H,6-7,12,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one?
1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one has a molecular weight of 511.96 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-5-fluoro-2-[[4-(4-fluoropyrazol-1-yl)-2-methylquinolin-8-yl]oxymethyl]phenyl]ethyl]piperazin-2-one is sourced from PubChem (CID 162715385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).