5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide

C45H42BrF3N10O5 — CID 157422607

IUPAC5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br
InChIInChI=1S/C23H23FN8O.C14H13FN2O2.C8H6BrFO2/c1-13(2)32-22(28-29-30-32)20-5-4-6-21(26-20)27-23(33)18-10-17(14(3)9-19(18)24)15-11-25-31(12-15)16-7-8-16;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-4-2-7(10)5(8(11)12)3-6(4)9/h4-6,9-13,16H,7-8H2,1-3H3,(H,26,27,33);4-7,10H,2-3H2,1H3,(H,18,19);2-3H,1H3,(H,11,12)
InChIKeyBPOWFRGYBWCRIF-UHFFFAOYSA-N
MW939.79 g/mol
LogP9.84
Rot. Bonds10

About 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide

5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide (PubChem CID 157422607) has the molecular formula C45H42BrF3N10O5 and a molecular weight of 939.79 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
PubChem CID157422607
Molecular FormulaC45H42BrF3N10O5
Molecular Weight939.79 g/mol
Exact Mass938.25
IUPAC Name5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br
InChIInChI=1S/C23H23FN8O.C14H13FN2O2.C8H6BrFO2/c1-13(2)32-22(28-29-30-32)20-5-4-6-21(26-20)27-23(33)18-10-17(14(3)9-19(18)24)15-11-25-31(12-15)16-7-8-16;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-4-2-7(10)5(8(11)12)3-6(4)9/h4-6,9-13,16H,7-8H2,1-3H3,(H,26,27,33);4-7,10H,2-3H2,1H3,(H,18,19);2-3H,1H3,(H,11,12)
InChIKeyBPOWFRGYBWCRIF-UHFFFAOYSA-N
XLogP9.84
TPSA195.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.79
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[2-(hydroxymethyl)anilino]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 157989307
4-[6-bromo-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[4-fluoro-2-(hydroxymethyl)phenyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 160127955
5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-4-ylbenzamide;2-fluoro-4-methyl-5-pyridin-4-ylbenzoic acid;pyridin-3-ylboronic acid
CID 157257695
[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;4-(1-cyclopropylpyrazol-4-yl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-5-methylpyridine-2-carboxamide
CID 157306470
5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 157390709
3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 157543010
5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methane
CID 157756037
5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide;2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid
CID 159036047
4-bromo-1-methylpyrazole;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid;2-fluoro-4-methyl-5-(1-methylpyrazol-4-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;methyl 5-bromo-2-fluoro-4-methylbenzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 159186221
5-bromo-2-fluoro-4-methylbenzoic acid;2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-2-ylbenzamide;2-fluoro-4-methyl-5-pyridin-2-ylbenzoic acid;tributyl(pyridin-2-yl)stannane
CID 159694842
5-bromo-2-fluoro-4-methylbenzoic acid;(5-bromo-2-fluoro-4-methylphenyl)methanol;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide
CID 159722539
5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 159935580

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide?
The IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide (CID 157422607) is 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3C(C)C)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide?
The InChIKey is BPOWFRGYBWCRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O.C14H13FN2O2.C8H6BrFO2/c1-13(2)32-22(28-29-30-32)20-5-4-6-21(26-20)27-23(33)18-10-17(14(3)9-19(18)24)15-11-25-31(12-15)16-7-8-16;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-4-2-7(10)5(8(11)12)3-6(4)9/h4-6,9-13,16H,7-8H2,1-3H3,(H,26,27,33);4-7,10H,2-3H2,1H3,(H,18,19);2-3H,1H3,(H,11,12).
What are the key properties of 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide?
5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide has a molecular weight of 939.79 g/mol, XLogP of 9.84, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid;5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 157422607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).