2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid

C24H24FN3O4 — CID 169213691

IUPAC2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid
SMILESCOc1cccc2c(N3CCCC(C(=O)Nc4ccc(F)c(CC(=O)O)c4)C3)cncc12
InChIInChI=1S/C24H24FN3O4/c1-32-22-6-2-5-18-19(22)12-26-13-21(18)28-9-3-4-15(14-28)24(31)27-17-7-8-20(25)16(10-17)11-23(29)30/h2,5-8,10,12-13,15H,3-4,9,11,14H2,1H3,(H,27,31)(H,29,30)
InChIKeyRITRXKVRMSQWPY-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.86
Rot. Bonds6

About 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid

2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid (PubChem CID 169213691) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid
PubChem CID169213691
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid
SMILESCOc1cccc2c(N3CCCC(C(=O)Nc4ccc(F)c(CC(=O)O)c4)C3)cncc12
InChIInChI=1S/C24H24FN3O4/c1-32-22-6-2-5-18-19(22)12-26-13-21(18)28-9-3-4-15(14-28)24(31)27-17-7-8-20(25)16(10-17)11-23(29)30/h2,5-8,10,12-13,15H,3-4,9,11,14H2,1H3,(H,27,31)(H,29,30)
InChIKeyRITRXKVRMSQWPY-UHFFFAOYSA-N
XLogP3.86
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid with MolForge

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Related Compounds

ethyl (3S)-1-(8-methoxyisoquinolin-4-yl)piperidine-3-carboxylate
CID 169214498
N-(3-fluoro-4-methoxyphenyl)-1-(5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-3-carboxamide
CID 53203269
1-[(2-fluorophenyl)methyl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 43919659
N-(3-chloro-4-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43922023
(3R)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(3-methoxyphenyl)piperidine-3-carboxamide
CID 95085716
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 90610546
(3S)-N-(2-aminosulfanyl-4-pyridinyl)-1-(2,4-difluorophenyl)piperidine-3-carboxamide;1,2-difluoro-3-methoxybenzene
CID 177192830
N-(4-fluoro-3-nitrophenyl)-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070559
N-(3-fluoro-4-methylphenyl)-1-(4-methoxynaphthalene-1-carbonyl)piperidine-3-carboxamide
CID 45355215
N-(3-acetamido-4-fluorophenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47023979
N-(4-fluoro-2-methoxyphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 47024487
(3S)-1-[5-(3-fluorophenyl)pyrimidin-2-yl]-N-(2-methoxyphenyl)piperidine-3-carboxamide
CID 95085737

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid (CID 169213691) is 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid is COc1cccc2c(N3CCCC(C(=O)Nc4ccc(F)c(CC(=O)O)c4)C3)cncc12.
What is the InChIKey of 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid?
The InChIKey is RITRXKVRMSQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-32-22-6-2-5-18-19(22)12-26-13-21(18)28-9-3-4-15(14-28)24(31)27-17-7-8-20(25)16(10-17)11-23(29)30/h2,5-8,10,12-13,15H,3-4,9,11,14H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid?
2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid has a molecular weight of 437.47 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[[1-(8-methoxyisoquinolin-4-yl)piperidine-3-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 169213691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).