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

C28H25ClFN5O3 — CID 126532444

IUPAC2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCN(CC(=O)O)C(=O)C4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C28H25ClFN5O3/c1-17(20-4-2-3-5-23(20)30)33-28-21-12-18(6-8-24(21)31-14-22(28)29)19-7-9-25(32-13-19)34-10-11-35(16-27(37)38)26(36)15-34/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33)(H,37,38)/t17-/m1/s1
InChIKeyHUVBRCNKRPXKBK-QGZVFWFLSA-N
MW533.99 g/mol
LogP5.00
Rot. Bonds7

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

2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 126532444) has the molecular formula C28H25ClFN5O3 and a molecular weight of 533.99 g/mol. Its IUPAC name is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID126532444
Molecular FormulaC28H25ClFN5O3
Molecular Weight533.99 g/mol
Exact Mass533.16
IUPAC Name2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCN(CC(=O)O)C(=O)C4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C28H25ClFN5O3/c1-17(20-4-2-3-5-23(20)30)33-28-21-12-18(6-8-24(21)31-14-22(28)29)19-7-9-25(32-13-19)34-10-11-35(16-27(37)38)26(36)15-34/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33)(H,37,38)/t17-/m1/s1
InChIKeyHUVBRCNKRPXKBK-QGZVFWFLSA-N
XLogP5.00
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.99
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid (CID 126532444) is 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid is C[C@@H](Nc1c(Cl)cnc2ccc(-c3ccc(N4CCN(CC(=O)O)C(=O)C4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is HUVBRCNKRPXKBK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25ClFN5O3/c1-17(20-4-2-3-5-23(20)30)33-28-21-12-18(6-8-24(21)31-14-22(28)29)19-7-9-25(32-13-19)34-10-11-35(16-27(37)38)26(36)15-34/h2-9,12-14,17H,10-11,15-16H2,1H3,(H,31,33)(H,37,38)/t17-/m1/s1.
What are the key properties of 2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[5-[3-chloro-4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 533.99 g/mol, XLogP of 5.00, 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-[[(1R)-1-(2-fluorophenyl)ethyl]amino]quinolin-6-yl]-2-pyridinyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 126532444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).