cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C23H25FN4O3S — CID 118558100

About cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 118558100) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 118558100
• Molecular Formula: C23H25FN4O3S
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.16
• IUPAC Name: cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2cccc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)ncc1F
• InChI: InChI=1S/C23H25FN4O3S/c1-13-9-19(25-10-15(13)24)28-18-6-4-5-16(27-18)17-11-26-21(32-17)23(31)8-7-14(20(29)30)22(2,3)12-23/h4-6,9-11,14,31H,7-8,12H2,1-3H3,(H,29,30)(H,25,27,28)/t14-,23-/m1/s1
• InChIKey: QSQOWRBOQPYQDB-QKFKETGDSA-N
• XLogP: 4.89
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 118558100) is cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2cccc(-c3cnc([C@@]4(O)CC[C@H](C(=O)O)C(C)(C)C4)s3)n2)ncc1F.

What is the InChIKey of cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is QSQOWRBOQPYQDB-QKFKETGDSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-13-9-19(25-10-15(13)24)28-18-6-4-5-16(27-18)17-11-26-21(32-17)23(31)8-7-14(20(29)30)22(2,3)12-23/h4-6,9-11,14,31H,7-8,12H2,1-3H3,(H,29,30)(H,25,27,28)/t14-,23-/m1/s1.

What are the key properties of cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-[5-[6-[(5-fluoro-4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 118558100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).