(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate

C20H15FN6O2 — CID 27029443

IUPAC(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C20H15FN6O2/c21-16-10-4-5-11-17(16)23-19-15(9-6-12-22-19)20(28)29-13-18-24-25-26-27(18)14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23)
InChIKeyPHWYEPPNPOSVTF-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.30
Rot. Bonds6

About (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate

(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate (PubChem CID 27029443) has the molecular formula C20H15FN6O2 and a molecular weight of 390.38 g/mol. Its IUPAC name is (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate.

Molecular Properties

Compound Name(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
PubChem CID27029443
Molecular FormulaC20H15FN6O2
Molecular Weight390.38 g/mol
Exact Mass390.12
IUPAC Name(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate
SMILESO=C(OCc1nnnn1-c1ccccc1)c1cccnc1Nc1ccccc1F
InChIInChI=1S/C20H15FN6O2/c21-16-10-4-5-11-17(16)23-19-15(9-6-12-22-19)20(28)29-13-18-24-25-26-27(18)14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23)
InChIKeyPHWYEPPNPOSVTF-UHFFFAOYSA-N
XLogP3.30
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Morniflumate
CID 72106
[2-(Carbamoylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2531853
[2-Oxo-2-(prop-2-enylamino)ethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544910
(2-Amino-2-oxoethyl) 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2544894
2-propynyl 6-(1H-1,2,4-triazol-1-yl)nicotinate
CID 3765349
[2-(Butan-2-ylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 4780591
Ethyl 4-anilino-1-ethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 21823948
Ethyl 1-ethyl-4-[(4-fluorophenyl)methylamino]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 44561081
Ethyl 4-(4-fluoroanilino)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11151595
3-Pyridinecarboxylic acid, 2-((3-(trifluoromethyl)phenyl)amino)-, 2-(4-morpholinyl)ethyl ester, hydrochloride (1:1)
CID 90114
2-ethoxyethyl 6-(3-methyl-1H-1,2,4-triazol-1-yl)nicotinate
CID 3821187
[2-(Dimethylamino)-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate
CID 2099205

Frequently Asked Questions

What is the IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate?
The IUPAC name of (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate (CID 27029443) is (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate.
What is the SMILES notation for (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate?
The canonical SMILES for (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate is O=C(OCc1nnnn1-c1ccccc1)c1cccnc1Nc1ccccc1F.
What is the InChIKey of (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate?
The InChIKey is PHWYEPPNPOSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O2/c21-16-10-4-5-11-17(16)23-19-15(9-6-12-22-19)20(28)29-13-18-24-25-26-27(18)14-7-2-1-3-8-14/h1-12H,13H2,(H,22,23).
What are the key properties of (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate?
(1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate has a molecular weight of 390.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyltetrazol-5-yl)methyl 2-(2-fluoroanilino)pyridine-3-carboxylate is sourced from PubChem (CID 27029443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).