2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid

C27H23ClFN5O3 — CID 145244339

IUPAC2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(-c3ccc4ncc(Cl)c(NCc5ccccc5F)c4c3)cn2)CC1=O
InChIInChI=1S/C27H23ClFN5O3/c28-21-14-30-23-7-5-17(11-20(23)27(21)32-13-19-3-1-2-4-22(19)29)18-6-8-24(31-12-18)33-9-10-34(16-26(36)37)25(35)15-33/h1-8,11-12,14H,9-10,13,15-16H2,(H,30,32)(H,36,37)
InChIKeyNSCNLWOVDFJNQR-UHFFFAOYSA-N
MW519.96 g/mol
LogP4.43
Rot. Bonds7

About 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 145244339) has the molecular formula C27H23ClFN5O3 and a molecular weight of 519.96 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID145244339
Molecular FormulaC27H23ClFN5O3
Molecular Weight519.96 g/mol
Exact Mass519.15
IUPAC Name2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2ccc(-c3ccc4ncc(Cl)c(NCc5ccccc5F)c4c3)cn2)CC1=O
InChIInChI=1S/C27H23ClFN5O3/c28-21-14-30-23-7-5-17(11-20(23)27(21)32-13-19-3-1-2-4-22(19)29)18-6-8-24(31-12-18)33-9-10-34(16-26(36)37)25(35)15-33/h1-8,11-12,14H,9-10,13,15-16H2,(H,30,32)(H,36,37)
InChIKeyNSCNLWOVDFJNQR-UHFFFAOYSA-N
XLogP4.43
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.96
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol
CID 126531356
9-(2-aminopyrimidin-5-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351032
9-(6-aminopyridin-3-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351033
2-[5-[3-Chloro-4-[1-(3-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530707
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]pyrimidin-2-yl]piperazin-1-yl]acetic acid
CID 126530757
2-[5-[3-Chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531026
2-[5-[3-Chloro-4-[[1-(2-fluorophenyl)-2-methylpropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531195
2-[5-[3-Chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531326
2-[5-[3-Chloro-4-[1-(4-fluorophenyl)ethylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531918
2-[5-[3-Chloro-4-[1-(2-fluorophenyl)propylamino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126532390
2-[5-[4-[[(1R)-1-(5-amino-2-fluorophenyl)ethyl]amino]-3-chloroquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286961
N-(5-chloro-2-pyridinyl)-2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 139295369

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid (CID 145244339) is 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2ccc(-c3ccc4ncc(Cl)c(NCc5ccccc5F)c4c3)cn2)CC1=O.
What is the InChIKey of 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is NSCNLWOVDFJNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN5O3/c28-21-14-30-23-7-5-17(11-20(23)27(21)32-13-19-3-1-2-4-22(19)29)18-6-8-24(31-12-18)33-9-10-34(16-26(36)37)25(35)15-33/h1-8,11-12,14H,9-10,13,15-16H2,(H,30,32)(H,36,37).
What are the key properties of 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 519.96 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-chloro-4-[(2-fluorophenyl)methylamino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 145244339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).