methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate

C19H18F2N4O3 — CID 67858313

IUPACmethyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)C(O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C19H18F2N4O3/c1-11(12-3-6-16(22-9-12)18(26)28-2)19(27,8-17-23-10-24-25-17)14-5-4-13(20)7-15(14)21/h3-7,9-11,27H,8H2,1-2H3,(H,23,24,25)
InChIKeyRZMKNNSFRAPLEO-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.50
Rot. Bonds6

About methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate

methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate (PubChem CID 67858313) has the molecular formula C19H18F2N4O3 and a molecular weight of 388.37 g/mol. Its IUPAC name is methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate
PubChem CID67858313
Molecular FormulaC19H18F2N4O3
Molecular Weight388.37 g/mol
Exact Mass388.13
IUPAC Namemethyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)C(O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1
InChIInChI=1S/C19H18F2N4O3/c1-11(12-3-6-16(22-9-12)18(26)28-2)19(27,8-17-23-10-24-25-17)14-5-4-13(20)7-15(14)21/h3-7,9-11,27H,8H2,1-2H3,(H,23,24,25)
InChIKeyRZMKNNSFRAPLEO-UHFFFAOYSA-N
XLogP2.50
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate (CID 67858313) is methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate is COC(=O)c1ccc(C(C)C(O)(Cc2ncn[nH]2)c2ccc(F)cc2F)cn1.
What is the InChIKey of methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate?
The InChIKey is RZMKNNSFRAPLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N4O3/c1-11(12-3-6-16(22-9-12)18(26)28-2)19(27,8-17-23-10-24-25-17)14-5-4-13(20)7-15(14)21/h3-7,9-11,27H,8H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate?
methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67858313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).