1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

C23H24ClFN4O — CID 162652428

IUPAC1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESC[C@@H]1CN(c2ncc(F)cc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIInChI=1S/C23H24ClFN4O/c1-16-15-28(23-20(24)13-18(25)14-27-23)11-12-29(16)22(30)9-3-6-17-5-2-8-21-19(17)7-4-10-26-21/h2,4-5,7-8,10,13-14,16H,3,6,9,11-12,15H2,1H3/t16-/m1/s1
InChIKeyQJNNTPSJZYFKIY-MRXNPFEDSA-N
MW426.92 g/mol
LogP4.48
Rot. Bonds5

About 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one

1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (PubChem CID 162652428) has the molecular formula C23H24ClFN4O and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
PubChem CID162652428
Molecular FormulaC23H24ClFN4O
Molecular Weight426.92 g/mol
Exact Mass426.16
IUPAC Name1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one
SMILESC[C@@H]1CN(c2ncc(F)cc2Cl)CCN1C(=O)CCCc1cccc2ncccc12
InChIInChI=1S/C23H24ClFN4O/c1-16-15-28(23-20(24)13-18(25)14-27-23)11-12-29(16)22(30)9-3-6-17-5-2-8-21-19(17)7-4-10-26-21/h2,4-5,7-8,10,13-14,16H,3,6,9,11-12,15H2,1H3/t16-/m1/s1
InChIKeyQJNNTPSJZYFKIY-MRXNPFEDSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The IUPAC name of 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one (CID 162652428) is 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one.
What is the SMILES notation for 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The canonical SMILES for 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is C[C@@H]1CN(c2ncc(F)cc2Cl)CCN1C(=O)CCCc1cccc2ncccc12.
What is the InChIKey of 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
The InChIKey is QJNNTPSJZYFKIY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClFN4O/c1-16-15-28(23-20(24)13-18(25)14-27-23)11-12-29(16)22(30)9-3-6-17-5-2-8-21-19(17)7-4-10-26-21/h2,4-5,7-8,10,13-14,16H,3,6,9,11-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one?
1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one has a molecular weight of 426.92 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(3-chloro-5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]-4-quinolin-5-ylbutan-1-one is sourced from PubChem (CID 162652428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).