ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate

C23H23FN4O3 — CID 143436383

IUPACethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate
SMILESC#Cc1c(Oc2ccc(Nc3ncccc3C(=O)OCC)cc2F)ccnc1N.CC
InChIInChI=1S/C21H17FN4O3.C2H6/c1-3-14-17(9-11-24-19(14)23)29-18-8-7-13(12-16(18)22)26-20-15(6-5-10-25-20)21(27)28-4-2;1-2/h1,5-12H,4H2,2H3,(H2,23,24)(H,25,26);1-2H3
InChIKeyMQMSRYXQWUXFNG-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.92
Rot. Bonds6

About ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate

ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate (PubChem CID 143436383) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate
PubChem CID143436383
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Nameethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate
SMILESC#Cc1c(Oc2ccc(Nc3ncccc3C(=O)OCC)cc2F)ccnc1N.CC
InChIInChI=1S/C21H17FN4O3.C2H6/c1-3-14-17(9-11-24-19(14)23)29-18-8-7-13(12-16(18)22)26-20-15(6-5-10-25-20)21(27)28-4-2;1-2/h1,5-12H,4H2,2H3,(H2,23,24)(H,25,26);1-2H3
InChIKeyMQMSRYXQWUXFNG-UHFFFAOYSA-N
XLogP4.92
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chloro-4-fluoroanilino)pyridine-3-carboxylate
CID 28938472
2-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 171481465
ethyl 2-(3-cyanoanilino)pyridine-3-carboxylate
CID 19085386
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
2-[4-[(2-acetamido-3-chloro-4-pyridinyl)oxy]-3-fluoroanilino]-N-(4-methylphenyl)pyridine-3-carboxamide
CID 171481540
ethyl 2-[(2-amino-3-pyridinyl)amino]benzoate
CID 123452552
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
N-[4-[(2-amino-3-prop-1-ynyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 155555771
ethyl 2-amino-3-(3-fluoro-4-methylanilino)benzoate
CID 115544518
2-amino-N-(3-fluoro-4-methoxyphenyl)pyridine-3-carboxamide
CID 62156147
2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluoroanilino]-N-(oxan-4-yl)pyridine-3-carboxamide
CID 171481464

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate?
The IUPAC name of ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate (CID 143436383) is ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate.
What is the SMILES notation for ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate?
The canonical SMILES for ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate is C#Cc1c(Oc2ccc(Nc3ncccc3C(=O)OCC)cc2F)ccnc1N.CC.
What is the InChIKey of ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate?
The InChIKey is MQMSRYXQWUXFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3.C2H6/c1-3-14-17(9-11-24-19(14)23)29-18-8-7-13(12-16(18)22)26-20-15(6-5-10-25-20)21(27)28-4-2;1-2/h1,5-12H,4H2,2H3,(H2,23,24)(H,25,26);1-2H3.
What are the key properties of ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate?
ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[4-[(2-amino-3-ethynyl-4-pyridinyl)oxy]-3-fluoroanilino]pyridine-3-carboxylate is sourced from PubChem (CID 143436383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).