2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

C35H34F2N10O4 — CID 68756830

IUPAC2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nnnc2C(C)C)cc(-c2ccc(C)cn2)c1F.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1
InChIInChI=1S/C18H18FN5O2.C17H16FN5O2/c1-10(2)17-21-22-23-24(17)12-7-13(15-6-5-11(3)9-20-15)16(19)14(8-12)18(25)26-4;1-9(2)16-20-21-22-23(16)11-6-12(14-5-4-10(3)8-19-14)15(18)13(7-11)17(24)25/h5-10H,1-4H3;4-9H,1-3H3,(H,24,25)
InChIKeyCDWCTARTGLNOEV-UHFFFAOYSA-N
MW696.72 g/mol
LogP6.08
Rot. Bonds8

About 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (PubChem CID 68756830) has the molecular formula C35H34F2N10O4 and a molecular weight of 696.72 g/mol. Its IUPAC name is 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.

Molecular Properties

Compound Name2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
PubChem CID68756830
Molecular FormulaC35H34F2N10O4
Molecular Weight696.72 g/mol
Exact Mass696.27
IUPAC Name2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-n2nnnc2C(C)C)cc(-c2ccc(C)cn2)c1F.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1
InChIInChI=1S/C18H18FN5O2.C17H16FN5O2/c1-10(2)17-21-22-23-24(17)12-7-13(15-6-5-11(3)9-20-15)16(19)14(8-12)18(25)26-4;1-9(2)16-20-21-22-23(16)11-6-12(14-5-4-10(3)8-19-14)15(18)13(7-11)17(24)25/h5-10H,1-4H3;4-9H,1-3H3,(H,24,25)
InChIKeyCDWCTARTGLNOEV-UHFFFAOYSA-N
XLogP6.08
TPSA176.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.72
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The IUPAC name of 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (CID 68756830) is 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.
What is the SMILES notation for 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The canonical SMILES for 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is COC(=O)c1cc(-n2nnnc2C(C)C)cc(-c2ccc(C)cn2)c1F.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1.
What is the InChIKey of 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The InChIKey is CDWCTARTGLNOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2.C17H16FN5O2/c1-10(2)17-21-22-23-24(17)12-7-13(15-6-5-11(3)9-20-15)16(19)14(8-12)18(25)26-4;1-9(2)16-20-21-22-23(16)11-6-12(14-5-4-10(3)8-19-14)15(18)13(7-11)17(24)25/h5-10H,1-4H3;4-9H,1-3H3,(H,24,25).
What are the key properties of 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate has a molecular weight of 696.72 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid;methyl 2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is sourced from PubChem (CID 68756830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).