1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea

C27H34FN5O6 — CID 158237573

IUPAC1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc(N)cc3F)ccn2)C1.CN1CCC(NC(N)=O)CC1
InChIInChI=1S/C20H19FN2O5.C7H15N3O/c1-19(17(24)25)6-2-7-20(11-19,18(26)27)16-10-13(5-8-23-16)28-15-4-3-12(22)9-14(15)21;1-10-4-2-6(3-5-10)9-7(8)11/h2-6,8-10H,7,11,22H2,1H3,(H,24,25)(H,26,27);6H,2-5H2,1H3,(H3,8,9,11)
InChIKeyGFDPRXCDKMZUCL-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.11
Rot. Bonds6

About 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea

1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea (PubChem CID 158237573) has the molecular formula C27H34FN5O6 and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea
PubChem CID158237573
Molecular FormulaC27H34FN5O6
Molecular Weight543.60 g/mol
Exact Mass543.25
IUPAC Name1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc(N)cc3F)ccn2)C1.CN1CCC(NC(N)=O)CC1
InChIInChI=1S/C20H19FN2O5.C7H15N3O/c1-19(17(24)25)6-2-7-20(11-19,18(26)27)16-10-13(5-8-23-16)28-15-4-3-12(22)9-14(15)21;1-10-4-2-6(3-5-10)9-7(8)11/h2-6,8-10H,7,11,22H2,1H3,(H,24,25)(H,26,27);6H,2-5H2,1H3,(H3,8,9,11)
InChIKeyGFDPRXCDKMZUCL-UHFFFAOYSA-N
XLogP3.11
TPSA181.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea (CID 158237573) is 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea is CC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc(N)cc3F)ccn2)C1.CN1CCC(NC(N)=O)CC1.
What is the InChIKey of 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea?
The InChIKey is GFDPRXCDKMZUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5.C7H15N3O/c1-19(17(24)25)6-2-7-20(11-19,18(26)27)16-10-13(5-8-23-16)28-15-4-3-12(22)9-14(15)21;1-10-4-2-6(3-5-10)9-7(8)11/h2-6,8-10H,7,11,22H2,1H3,(H,24,25)(H,26,27);6H,2-5H2,1H3,(H3,8,9,11).
What are the key properties of 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea?
1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea has a molecular weight of 543.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-2-fluorophenoxy)-2-pyridinyl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 158237573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).