(2S)-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 67286082

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

(2S)-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 67286082) has the molecular formula C26H25ClFN5O4S and a molecular weight of 558.04 g/mol. Its IUPAC name is (2S)-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: (2S)-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: 67286082
• Molecular Formula: C26H25ClFN5O4S
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.13
• IUPAC Name: (2S)-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(N[C@H]4CCCCC4(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)/t21-,26?/m0/s1
• InChIKey: NAQNRXKGNACLFM-GVNKFJBHSA-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 (2S)-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 (2S)-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 67286082) is (2S)-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 (2S)-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 (2S)-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(N[C@H]4CCCCC4(C)C(=O)O)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of (2S)-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-GVNKFJBHSA-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)/t21-,26?/m0/s1.

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

(2S)-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 (2S)-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 67286082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).