2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C26H25ClFN5O4S — CID 67286083

About 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 67286083) has the molecular formula C26H25ClFN5O4S and a molecular weight of 558.04 g/mol. Its IUPAC name is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 67286083
• Molecular Formula: C26H25ClFN5O4S
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.13
• IUPAC Name: 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4(C)C(=O)O)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H25ClFN5O4S/c1-15-6-8-17(9-7-15)38(36,37)33-14-19(18-11-16(27)12-30-24(18)33)22-29-13-20(28)23(32-22)31-21-5-3-4-10-26(21,2)25(34)35/h6-9,11-14,21H,3-5,10H2,1-2H3,(H,34,35)(H,29,31,32)
• InChIKey: NAQNRXKGNACLFM-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 67286083) is 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCCCC4(C)C(=O)O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is NAQNRXKGNACLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O4S/c1-15-6-8-17(9-7-15)38(36,37)33-14-19(18-11-16(27)12-30-24(18)33)22-29-13-20(28)23(32-22)31-21-5-3-4-10-26(21,2)25(34)35/h6-9,11-14,21H,3-5,10H2,1-2H3,(H,34,35)(H,29,31,32).

What are the key properties of 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?

2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 558.04 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67286083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).