(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C21H18F4N6O3 — CID 175122512

IUPAC(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESNc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)n2)c(F)c1F
InChIInChI=1S/C21H18F4N6O3/c22-10-6-11(9-31(8-10)21(32)33)29-20-28-5-3-14(30-20)12-2-1-4-27-19(12)34-15-7-13(23)18(26)17(25)16(15)24/h1-5,7,10-11H,6,8-9,26H2,(H,32,33)(H,28,29,30)/t10-,11-/m0/s1
InChIKeyUEBKREQQGFTSMD-QWRGUYRKSA-N
MW478.41 g/mol
LogP3.83
Rot. Bonds5

About (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 175122512) has the molecular formula C21H18F4N6O3 and a molecular weight of 478.41 g/mol. Its IUPAC name is (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID175122512
Molecular FormulaC21H18F4N6O3
Molecular Weight478.41 g/mol
Exact Mass478.14
IUPAC Name(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESNc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)n2)c(F)c1F
InChIInChI=1S/C21H18F4N6O3/c22-10-6-11(9-31(8-10)21(32)33)29-20-28-5-3-14(30-20)12-2-1-4-27-19(12)34-15-7-13(23)18(26)17(25)16(15)24/h1-5,7,10-11H,6,8-9,26H2,(H,32,33)(H,28,29,30)/t10-,11-/m0/s1
InChIKeyUEBKREQQGFTSMD-QWRGUYRKSA-N
XLogP3.83
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-3-[[4-[2-[4-(benzylsulfonylamino)-2,3,5-trifluorophenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175122212
3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
CID 135326675
3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-hydroxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135328593
(3S,5S)-3-[[4-[3-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxypyridazin-4-yl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 175123690
3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(3,3,3-trifluoro-2-methoxypropyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327649
(3R,5R)-3-fluoro-5-[[4-[2-[6-fluoro-5-[(2-fluorophenyl)methylsulfonylamino]-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 175025391
3-fluoro-5-[[4-[2-[6-fluoro-2-methyl-5-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 135327328
1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
CID 175119223
4-[2-[4-[[ethyl(methyl)sulfamoyl]amino]-2,3,5-trifluorophenoxy]-3-pyridinyl]-2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidine
CID 146529215
1-(4-chlorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
CID 167358730
[2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
CID 171771748
benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156701964

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 175122512) is (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3C[C@H](F)CN(C(=O)O)C3)n2)c(F)c1F.
What is the InChIKey of (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is UEBKREQQGFTSMD-QWRGUYRKSA-N. The full InChI is InChI=1S/C21H18F4N6O3/c22-10-6-11(9-31(8-10)21(32)33)29-20-28-5-3-14(30-20)12-2-1-4-27-19(12)34-15-7-13(23)18(26)17(25)16(15)24/h1-5,7,10-11H,6,8-9,26H2,(H,32,33)(H,28,29,30)/t10-,11-/m0/s1.
What are the key properties of (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 478.41 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[4-[2-(4-amino-2,3,5-trifluorophenoxy)-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 175122512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).