2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid

C40H39F2N13O3 — CID 158720728

IUPAC2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)NCc3cnc(C)cn3)c2F)nc1.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1
InChIInChI=1S/C23H23FN8O.C17H16FN5O2/c1-13(2)22-29-30-31-32(22)17-7-18(20-6-5-14(3)9-27-20)21(24)19(8-17)23(33)28-12-16-11-25-15(4)10-26-16;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/h5-11,13H,12H2,1-4H3,(H,28,33);4-9H,1-3H3,(H,24,25)
InChIKeyIJWPALUCBICYCG-UHFFFAOYSA-N
MW787.84 g/mol
LogP6.32
Rot. Bonds10

About 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid

2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid (PubChem CID 158720728) has the molecular formula C40H39F2N13O3 and a molecular weight of 787.84 g/mol. Its IUPAC name is 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
PubChem CID158720728
Molecular FormulaC40H39F2N13O3
Molecular Weight787.84 g/mol
Exact Mass787.33
IUPAC Name2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid
SMILESCc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)NCc3cnc(C)cn3)c2F)nc1.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1
InChIInChI=1S/C23H23FN8O.C17H16FN5O2/c1-13(2)22-29-30-31-32(22)17-7-18(20-6-5-14(3)9-27-20)21(24)19(8-17)23(33)28-12-16-11-25-15(4)10-26-16;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/h5-11,13H,12H2,1-4H3,(H,28,33);4-9H,1-3H3,(H,24,25)
InChIKeyIJWPALUCBICYCG-UHFFFAOYSA-N
XLogP6.32
TPSA205.16 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.84
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[3-[[4-Piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]carbamoyl]phenyl]imidazol-1-yl]methyl]benzoic acid
CID 56966290
2-Fluoro-5-(5-isopropyl-tetrazol-1-yl)-3-(5-methyl-pyridin-2-yl)-benzoic acid
CID 57749793
3-[5-(1,1-Difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoic acid;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoate
CID 69095592
2-[5-[[2-[4-(4-Carboxy-2-pyridinyl)imidazol-1-yl]ethylamino]methyl]-2-fluorophenyl]-6-[1-[2-[(3,3-difluorocyclobutyl)methylamino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
CID 123792854
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methylpyridin-2-yl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoic acid
CID 159725693
disodium;(2S)-2-aminopropan-1-ol;fluoroethane;3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[[chloro(fluoro)methylidene]amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-fluorotetrazol-1-yl)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
CID 160535289
sodium;methyl 3-hydrazinyl-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoate;(5-methylpyrazin-2-yl)methanamine;N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(5-methyl-2-pyridinyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;2,2,2-trifluoroacetamide;hydroxide;hydrochloride
CID 160723268
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid;[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone;1-methylpiperazine
CID 164979185
3-[3-[3-Carboxy-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 175731739
(14S,17S)-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-6-carboxylic acid
CID 176256481
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
Methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
CID 68758501

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The IUPAC name of 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid (CID 158720728) is 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The canonical SMILES for 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid is Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)NCc3cnc(C)cn3)c2F)nc1.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1.
What is the InChIKey of 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
The InChIKey is IJWPALUCBICYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O.C17H16FN5O2/c1-13(2)22-29-30-31-32(22)17-7-18(20-6-5-14(3)9-27-20)21(24)19(8-17)23(33)28-12-16-11-25-15(4)10-26-16;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/h5-11,13H,12H2,1-4H3,(H,28,33);4-9H,1-3H3,(H,24,25).
What are the key properties of 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid?
2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid has a molecular weight of 787.84 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzamide;2-fluoro-3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoic acid is sourced from PubChem (CID 158720728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).