4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C20H17FN6O4 — CID 141105688

IUPAC4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Oc2ccc(-n3cnnc3)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C20H17FN6O4/c1-2-15-18(30-14-5-7-26(8-6-14)20(28)29)22-10-23-19(15)31-17-4-3-13(9-16(17)21)27-11-24-25-12-27/h1,3-4,9-12,14H,5-8H2,(H,28,29)
InChIKeyIAEPHHFSMBOKRG-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.49
Rot. Bonds5

About 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 141105688) has the molecular formula C20H17FN6O4 and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID141105688
Molecular FormulaC20H17FN6O4
Molecular Weight424.39 g/mol
Exact Mass424.13
IUPAC Name4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Oc2ccc(-n3cnnc3)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C20H17FN6O4/c1-2-15-18(30-14-5-7-26(8-6-14)20(28)29)22-10-23-19(15)31-17-4-3-13(9-16(17)21)27-11-24-25-12-27/h1,3-4,9-12,14H,5-8H2,(H,28,29)
InChIKeyIAEPHHFSMBOKRG-UHFFFAOYSA-N
XLogP2.49
TPSA115.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11488561
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856797
propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175584
4-[5-ethynyl-6-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-fluorobenzonitrile
CID 11408263
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
4-[6-[(E)-[(3,4-difluorophenyl)-phenylmethylidene]amino]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87578968

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 141105688) is 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is C#Cc1c(Oc2ccc(-n3cnnc3)cc2F)ncnc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is IAEPHHFSMBOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O4/c1-2-15-18(30-14-5-7-26(8-6-14)20(28)29)22-10-23-19(15)31-17-4-3-13(9-16(17)21)27-11-24-25-12-27/h1,3-4,9-12,14H,5-8H2,(H,28,29).
What are the key properties of 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 424.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 141105688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).