3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid

C35H33F4N11O4 — CID 159725693

IUPAC3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)(F)F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C19H20F2N6O2.C16H13F2N5O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-12(2)10-28)8-15(7-13)27-18(19(3,20)21)24-25-26-27;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9,12,28H,10H2,1-3H3,(H,23,29);3-8H,1-2H3,(H,24,25)/t12-;/m0./s1
InChIKeyNAPHFQUTQAIKKM-YDALLXLXSA-N
MW747.71 g/mol
LogP5.10
Rot. Bonds10

About 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid

3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (PubChem CID 159725693) has the molecular formula C35H33F4N11O4 and a molecular weight of 747.71 g/mol. Its IUPAC name is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.

Molecular Properties

Compound Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
PubChem CID159725693
Molecular FormulaC35H33F4N11O4
Molecular Weight747.71 g/mol
Exact Mass747.27
IUPAC Name3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)(F)F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1
InChIInChI=1S/C19H20F2N6O2.C16H13F2N5O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-12(2)10-28)8-15(7-13)27-18(19(3,20)21)24-25-26-27;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9,12,28H,10H2,1-3H3,(H,23,29);3-8H,1-2H3,(H,24,25)/t12-;/m0./s1
InChIKeyNAPHFQUTQAIKKM-YDALLXLXSA-N
XLogP5.10
TPSA199.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.71
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid with MolForge

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Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-3-(5-methylpyridin-2-yl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide
CID 57851286
3-[5-(1,1-Difluoro-ethyl)-tetrazol-1-yl]-5-(5-methyl-pyridin-2-yl)-benzoic acid
CID 66664330
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
N-(1-hydroxypropan-2-yl)-3-(5-methyl-2-pyridinyl)-5-[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-1-yl]benzamide
CID 76643069
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
Methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methylpyridin-2-yl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoate
CID 161132646
N-cyclopropyl-2-[3-[4-fluoro-3-(trifluoromethyl)anilino]-5-[2-(hydroxymethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]acetamide;methyl 4-[2-[2-(cyclopropylamino)-2-oxoethyl]-5-[4-fluoro-3-(trifluoromethyl)anilino]-1,2,4-triazol-3-yl]pyridine-2-carboxylate
CID 161367711
disodium;(2S)-2-aminopropan-1-ol;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid;(3R)-1-[3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)phenyl]-4-hydroxy-3-methylbutan-1-one;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate;azide;hydroxide
CID 162124346
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]-(3-hydroxyazetidin-1-yl)methanone;azetidin-3-ol
CID 165110635
4-[[5-[1-Hydroxy-2-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propylamino]ethyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 147820612
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 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The IUPAC name of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid (CID 159725693) is 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid.
What is the SMILES notation for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The canonical SMILES for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid is Cc1ccc(-c2cc(C(=O)N[C@@H](C)CO)cc(-n3nnnc3C(C)(F)F)c2)nc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3nnnc3C(C)(F)F)c2)nc1.
What is the InChIKey of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
The InChIKey is NAPHFQUTQAIKKM-YDALLXLXSA-N. The full InChI is InChI=1S/C19H20F2N6O2.C16H13F2N5O2/c1-11-4-5-16(22-9-11)13-6-14(17(29)23-12(2)10-28)8-15(7-13)27-18(19(3,20)21)24-25-26-27;1-9-3-4-13(19-8-9)10-5-11(14(24)25)7-12(6-10)23-15(16(2,17)18)20-21-22-23/h4-9,12,28H,10H2,1-3H3,(H,23,29);3-8H,1-2H3,(H,24,25)/t12-;/m0./s1.
What are the key properties of 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid?
3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid has a molecular weight of 747.71 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-N-[(2S)-1-hydroxypropan-2-yl]-5-(5-methyl-2-pyridinyl)benzamide;3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methyl-2-pyridinyl)benzoic acid is sourced from PubChem (CID 159725693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).