6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide

C48H52F2N16O5 — CID 158053676

IUPAC6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide
SMILESCC[C@@H](C)n1nnnc1-c1cccc(N)n1.CCc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1.C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1
InChIInChI=1S/C23H23FN8O3.C15H15FN2O2.C10H14N6/c1-13(10-33)32-22(28-29-30-32)18-3-2-4-21(26-18)27-23(35)16-8-20(15(11-34)7-17(16)24)31-9-19(25-12-31)14-5-6-14;1-2-9-5-12(16)11(15(19)20)6-14(9)18-7-13(17-8-18)10-3-4-10;1-3-7(2)16-10(13-14-15-16)8-5-4-6-9(11)12-8/h2-4,7-9,12-14,33-34H,5-6,10-11H2,1H3,(H,26,27,35);5-8,10H,2-4H2,1H3,(H,19,20);4-7H,3H2,1-2H3,(H2,11,12)/t13-;;7-/m1.1/s1
InChIKeyFJTYINVMTOXJNR-QYUPNCNXSA-N
MW971.05 g/mol
LogP6.67
Rot. Bonds15

About 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide

6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide (PubChem CID 158053676) has the molecular formula C48H52F2N16O5 and a molecular weight of 971.05 g/mol. Its IUPAC name is 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide
PubChem CID158053676
Molecular FormulaC48H52F2N16O5
Molecular Weight971.05 g/mol
Exact Mass970.43
IUPAC Name6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide
SMILESCC[C@@H](C)n1nnnc1-c1cccc(N)n1.CCc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1.C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1
InChIInChI=1S/C23H23FN8O3.C15H15FN2O2.C10H14N6/c1-13(10-33)32-22(28-29-30-32)18-3-2-4-21(26-18)27-23(35)16-8-20(15(11-34)7-17(16)24)31-9-19(25-12-31)14-5-6-14;1-2-9-5-12(16)11(15(19)20)6-14(9)18-7-13(17-8-18)10-3-4-10;1-3-7(2)16-10(13-14-15-16)8-5-4-6-9(11)12-8/h2-4,7-9,12-14,33-34H,5-6,10-11H2,1H3,(H,26,27,35);5-8,10H,2-4H2,1H3,(H,19,20);4-7H,3H2,1-2H3,(H2,11,12)/t13-;;7-/m1.1/s1
InChIKeyFJTYINVMTOXJNR-QYUPNCNXSA-N
XLogP6.67
TPSA281.50 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.05
LogP ≤ 56.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide with MolForge

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Related Compounds

US10683279, Example 33a
CID 135376041
4-[3-[4-Ethoxycarbonyl-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 162752313
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methyl]prop-2-enyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013243
4-[4-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]butyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013269
5-[4-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]butyl]-4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013357
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013369
4-[2-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methoxy]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013402
4-[[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]methoxymethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013404
4-[2-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
4-[3-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013426
4-[3-[4-Carboxy-2-fluoro-5-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)phenyl]propyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013433
4-[3-[4-Carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide?
The IUPAC name of 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide (CID 158053676) is 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide is CC[C@@H](C)n1nnnc1-c1cccc(N)n1.CCc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1.C[C@H](CO)n1nnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(CO)cc2F)n1.
What is the InChIKey of 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide?
The InChIKey is FJTYINVMTOXJNR-QYUPNCNXSA-N. The full InChI is InChI=1S/C23H23FN8O3.C15H15FN2O2.C10H14N6/c1-13(10-33)32-22(28-29-30-32)18-3-2-4-21(26-18)27-23(35)16-8-20(15(11-34)7-17(16)24)31-9-19(25-12-31)14-5-6-14;1-2-9-5-12(16)11(15(19)20)6-14(9)18-7-13(17-8-18)10-3-4-10;1-3-7(2)16-10(13-14-15-16)8-5-4-6-9(11)12-8/h2-4,7-9,12-14,33-34H,5-6,10-11H2,1H3,(H,26,27,35);5-8,10H,2-4H2,1H3,(H,19,20);4-7H,3H2,1-2H3,(H2,11,12)/t13-;;7-/m1.1/s1.
What are the key properties of 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide?
6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide has a molecular weight of 971.05 g/mol, XLogP of 6.67, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R)-butan-2-yl]tetrazol-5-yl]pyridin-2-amine;5-(4-cyclopropylimidazol-1-yl)-4-ethyl-2-fluorobenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-(hydroxymethyl)-N-[6-[1-[(2R)-1-hydroxypropan-2-yl]tetrazol-5-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 158053676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).