(1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid

C24H23F3N4O3S — CID 118557910

About (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid

(1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118557910) has the molecular formula C24H23F3N4O3S and a molecular weight of 504.53 g/mol. Its IUPAC name is (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 118557910
• Molecular Formula: C24H23F3N4O3S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.14
• IUPAC Name: (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)C[C@H]4CC[C@H](C3)C4C(=O)O)s2)c1
• InChI: InChI=1S/C24H23F3N4O3S/c1-12-6-16(30-19(7-12)31-18-8-15(4-5-28-18)24(25,26)27)17-11-29-22(35-17)23(34)9-13-2-3-14(10-23)20(13)21(32)33/h4-8,11,13-14,20,34H,2-3,9-10H2,1H3,(H,32,33)(H,28,30,31)/t13-,14-,20?,23?/m1/s1
• InChIKey: PTGHLYPKCUFGPS-ABVKRAQWSA-N
• XLogP: 5.38
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid (CID 118557910) is (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cnc(C3(O)C[C@H]4CC[C@H](C3)C4C(=O)O)s2)c1.

What is the InChIKey of (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is PTGHLYPKCUFGPS-ABVKRAQWSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-12-6-16(30-19(7-12)31-18-8-15(4-5-28-18)24(25,26)27)17-11-29-22(35-17)23(34)9-13-2-3-14(10-23)20(13)21(32)33/h4-8,11,13-14,20,34H,2-3,9-10H2,1H3,(H,32,33)(H,28,30,31)/t13-,14-,20?,23?/m1/s1.

What are the key properties of (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 504.53 g/mol, XLogP of 5.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R)-3-hydroxy-3-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]bicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118557910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).