2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C21H22FN3O3 — CID 90443342

IUPAC2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESC=C(/C(F)=C\C=C/COCC1CC1)c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C21H22FN3O3/c1-14(17(22)5-3-4-10-28-12-15-6-7-15)20-19(24-13-25(20)2)18-11-16(21(26)27)8-9-23-18/h3-5,8-9,11,13,15H,1,6-7,10,12H2,2H3,(H,26,27)/b4-3-,17-5+
InChIKeyNDEULISSMUMRSY-XCMKXHSXSA-N
MW383.42 g/mol
LogP4.03
Rot. Bonds9

About 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90443342) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90443342
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESC=C(/C(F)=C\C=C/COCC1CC1)c1c(-c2cc(C(=O)O)ccn2)ncn1C
InChIInChI=1S/C21H22FN3O3/c1-14(17(22)5-3-4-10-28-12-15-6-7-15)20-19(24-13-25(20)2)18-11-16(21(26)27)8-9-23-18/h3-5,8-9,11,13,15H,1,6-7,10,12H2,2H3,(H,26,27)/b4-3-,17-5+
InChIKeyNDEULISSMUMRSY-XCMKXHSXSA-N
XLogP4.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90443342) is 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is C=C(/C(F)=C\C=C/COCC1CC1)c1c(-c2cc(C(=O)O)ccn2)ncn1C.
What is the InChIKey of 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is NDEULISSMUMRSY-XCMKXHSXSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14(17(22)5-3-4-10-28-12-15-6-7-15)20-19(24-13-25(20)2)18-11-16(21(26)27)8-9-23-18/h3-5,8-9,11,13,15H,1,6-7,10,12H2,2H3,(H,26,27)/b4-3-,17-5+.
What are the key properties of 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3E,5Z)-7-(cyclopropylmethoxy)-3-fluorohepta-1,3,5-trien-2-yl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90443342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).