[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid

C71H73F3N24O8 — CID 165083632

IUPAC[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid
SMILESCC(=O)OC[C@@H](C)n1nnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1
InChIInChI=1S/2C23H23FN8O2.C14H13FN2O2.C11H14N6O2/c2*1-13-8-19(24)18(9-17(13)15-10-25-31(11-15)16-6-7-16)23(34)27-21-5-3-4-20(26-21)22-28-29-30-32(22)14(2)12-33;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-7(6-19-8(2)18)17-11(14-15-16-17)9-4-3-5-10(12)13-9/h2*3-5,8-11,14,16,33H,6-7,12H2,1-2H3,(H,26,27,34);4-7,10H,2-3H2,1H3,(H,18,19);3-5,7H,6H2,1-2H3,(H2,12,13)/t2*14-;;7-/m11.1/s1
InChIKeyVNOHLOQBGNFEGD-DPJWMCBISA-N
MW1447.52 g/mol
LogP9.85
Rot. Bonds21

About [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid

[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid (PubChem CID 165083632) has the molecular formula C71H73F3N24O8 and a molecular weight of 1447.52 g/mol. Its IUPAC name is [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid.

Molecular Properties

Compound Name[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid
PubChem CID165083632
Molecular FormulaC71H73F3N24O8
Molecular Weight1447.52 g/mol
Exact Mass1446.60
IUPAC Name[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid
SMILESCC(=O)OC[C@@H](C)n1nnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1
InChIInChI=1S/2C23H23FN8O2.C14H13FN2O2.C11H14N6O2/c2*1-13-8-19(24)18(9-17(13)15-10-25-31(11-15)16-6-7-16)23(34)27-21-5-3-4-20(26-21)22-28-29-30-32(22)14(2)12-33;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-7(6-19-8(2)18)17-11(14-15-16-17)9-4-3-5-10(12)13-9/h2*3-5,8-11,14,16,33H,6-7,12H2,1-2H3,(H,26,27,34);4-7,10H,2-3H2,1H3,(H,18,19);3-5,7H,6H2,1-2H3,(H2,12,13)/t2*14-;;7-/m11.1/s1
InChIKeyVNOHLOQBGNFEGD-DPJWMCBISA-N
XLogP9.85
TPSA411.21 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001447.52
LogP ≤ 59.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Analyze [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[8-[1-[[4-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-1-methylpyrazol-5-yl]methyl]pyrrolidin-3-yl]-6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 132077911
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[6-morpholin-4-yl-4-(trifluoromethyl)-2-pyridinyl]benzamide;6-morpholin-4-yl-4-(trifluoromethyl)pyridin-2-amine
CID 157170803
CID 158920048
CID 158920048
magnesium;N-(7-acetyl-2-phenylimidazo[1,2-a]pyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;1-(3-amino-2-phenylimidazo[1,2-a]pyridin-7-yl)ethanone;carbanide;deuterio(fluoro)methane;N-[7-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide;3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoic acid;oxolane;bromide
CID 158980010
bis(4-(bromomethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-3-(trifluoromethyl)benzamide);4-(bromomethyl)-3-(trifluoromethyl)benzoic acid;6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-amine;N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)-3-pyridinyl]-4-propyl-3-(trifluoromethyl)benzamide
CID 159960290
3-ethyl-1-(4-fluorophenyl)pyrazol-5-amine;N-[3-ethyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-N-[1-(4-fluorophenyl)-3-(hydroxymethyl)pyrazol-5-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide;2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoic acid;phosphoryl trichloride
CID 160756217
5-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazol-1-yl]pyridine-3-carboxylic acid;N-cyclopropyl-3-[1-(6-methoxypyrazin-2-yl)pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-4-methyl-3-[1-[6-(oxan-4-yl)pyrazin-2-yl]pyrazol-4-yl]benzamide;N-cyclopropyl-4-methyl-3-[1-[5-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]benzamide
CID 160947080
2-[6-(ethylamino)-4-[4-[1-[[3-[2-[2-(ethylamino)-6-[5-(hydroxymethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]methyl]-4-methyl-1,2,4-triazol-4-ium-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(3-fluoropyrrolidin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410738
2-[6-cyclopropyl-4-[2-[4-[5-[5-[2-(ethylamino)-6-[5-[(2-hydroxy-2-methylpropoxy)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-1-methylpyrazol-4-yl]-4-methyl-1,2,4-triazol-1-ium-1-yl]-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]-6-[[(1-hydroxycyclobutyl)methylamino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411194
2-[6-cyclopropyl-4-[4-[4-[2-[3-[5-fluoro-2-[2-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]-6-propan-2-yl-4-pyridinyl]phenyl]-1,2,4-triazol-4-yl]ethyl]-1,2,4-triazol-3-yl]-1-methylpyrazol-5-yl]-2-pyridinyl]-6-[(1-hydroxycyclobutyl)methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411580
[1-[[4-[5-cyano-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[6,7-difluoro-5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]amino]-2-methylpropan-2-yl] 2-[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]acetate
CID 171514889
2-[4-[4-(hydroxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[[2-methyl-3-[2-[[[4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]methyl]cyclopropyl]propyl]amino]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 171515131

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid?
The IUPAC name of [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid (CID 165083632) is [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid.
What is the SMILES notation for [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid?
The canonical SMILES for [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid is CC(=O)OC[C@@H](C)n1nnnc1-c1cccc(N)n1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)Nc2cccc(-c3nnnn3[C@H](C)CO)n2)cc1-c1cnn(C2CC2)c1.Cc1cc(F)c(C(=O)O)cc1-c1cnn(C2CC2)c1.
What is the InChIKey of [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid?
The InChIKey is VNOHLOQBGNFEGD-DPJWMCBISA-N. The full InChI is InChI=1S/2C23H23FN8O2.C14H13FN2O2.C11H14N6O2/c2*1-13-8-19(24)18(9-17(13)15-10-25-31(11-15)16-6-7-16)23(34)27-21-5-3-4-20(26-21)22-28-29-30-32(22)14(2)12-33;1-8-4-13(15)12(14(18)19)5-11(8)9-6-16-17(7-9)10-2-3-10;1-7(6-19-8(2)18)17-11(14-15-16-17)9-4-3-5-10(12)13-9/h2*3-5,8-11,14,16,33H,6-7,12H2,1-2H3,(H,26,27,34);4-7,10H,2-3H2,1H3,(H,18,19);3-5,7H,6H2,1-2H3,(H2,12,13)/t2*14-;;7-/m11.1/s1.
What are the key properties of [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid?
[(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid has a molecular weight of 1447.52 g/mol, XLogP of 9.85, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[5-(6-amino-2-pyridinyl)tetrazol-1-yl]propyl] acetate;bis(5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]-4-methylbenzamide);5-(1-cyclopropylpyrazol-4-yl)-2-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 165083632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).