(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid

C26H28FN5O4 — CID 67526816

IUPAC(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1cc(NCC(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C26H28FN5O4/c1-17-11-24(28-13-20(17)16-31-9-10-32(26(34)35)18(2)15-31)29-14-23(33)19-3-8-25(30-12-19)36-22-6-4-21(27)5-7-22/h3-8,11-13,18H,9-10,14-16H2,1-2H3,(H,28,29)(H,34,35)/t18-/m0/s1
InChIKeyZKJNNNHRTRJEEI-SFHVURJKSA-N
MW493.54 g/mol
LogP4.20
Rot. Bonds8

About (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 67526816) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID67526816
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Name(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid
SMILESCc1cc(NCC(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN(C(=O)O)[C@@H](C)C1
InChIInChI=1S/C26H28FN5O4/c1-17-11-24(28-13-20(17)16-31-9-10-32(26(34)35)18(2)15-31)29-14-23(33)19-3-8-25(30-12-19)36-22-6-4-21(27)5-7-22/h3-8,11-13,18H,9-10,14-16H2,1-2H3,(H,28,29)(H,34,35)/t18-/m0/s1
InChIKeyZKJNNNHRTRJEEI-SFHVURJKSA-N
XLogP4.20
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

(2S)-1-tert-butyl-4-[[2-fluoro-4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68844504
2-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-1-(4-fluorophenyl)ethanone
CID 158155517
(2S)-4-[(4-acetamido-2-methylphenyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 67526452
(2S)-1-tert-butyl-4-[[4-[[6-(4-fluorophenoxy)pyridine-3-carbonyl]-methylamino]phenyl]methyl]-2-methylpiperazin-1-ium-1-carboxylic acid
CID 68841425
N-[5-fluoro-3-[[4-(3-fluoro-3-methylcyclobutanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90205340
N-[3-[[(3S)-4-benzoyl-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90204353
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
4-[[3-[(6-cyano-3-pyridinyl)carbamoylamino]-5-fluorophenyl]methyl]-2-methylpiperazine-1-carboxylic acid
CID 66721483
1-[(2R)-4-[[3-(4-fluorophenoxy)phenyl]methyl]-2-methylpiperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384372
1-(5,6-dimethyl-3-pyridinyl)-2-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 162064825
1-[[3-fluoro-4-[[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4-dione
CID 176736522
5-chloro-N-[3-[[4-(2,2-difluorobutanoyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 130201719

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid (CID 67526816) is (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid is Cc1cc(NCC(=O)c2ccc(Oc3ccc(F)cc3)nc2)ncc1CN1CCN(C(=O)O)[C@@H](C)C1.
What is the InChIKey of (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is ZKJNNNHRTRJEEI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-17-11-24(28-13-20(17)16-31-9-10-32(26(34)35)18(2)15-31)29-14-23(33)19-3-8-25(30-12-19)36-22-6-4-21(27)5-7-22/h3-8,11-13,18H,9-10,14-16H2,1-2H3,(H,28,29)(H,34,35)/t18-/m0/s1.
What are the key properties of (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 493.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[6-[[2-[6-(4-fluorophenoxy)-3-pyridinyl]-2-oxoethyl]amino]-4-methyl-3-pyridinyl]methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 67526816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).