2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid

C26H25ClFN5O5S — CID 174980797

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

2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid (PubChem CID 174980797) has the molecular formula C26H25ClFN5O5S and a molecular weight of 574.03 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid
• PubChem CID: 174980797
• Molecular Formula: C26H25ClFN5O5S
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.12
• IUPAC Name: 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@](O)(CC(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H25ClFN5O5S/c1-15-4-6-18(7-5-15)39(37,38)33-14-20(19-9-16(27)12-30-25(19)33)23-29-13-21(28)24(32-23)31-17-3-2-8-26(36,10-17)11-22(34)35/h4-7,9,12-14,17,36H,2-3,8,10-11H2,1H3,(H,34,35)(H,29,31,32)/t17-,26+/m0/s1
• InChIKey: LWIOCHBGVGTCSK-MRDQGFSESA-N
• XLogP: 4.39
• TPSA: 147.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid (CID 174980797) is 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid.

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

The canonical SMILES for 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(N[C@H]4CCC[C@](O)(CC(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is LWIOCHBGVGTCSK-MRDQGFSESA-N. The full InChI is InChI=1S/C26H25ClFN5O5S/c1-15-4-6-18(7-5-15)39(37,38)33-14-20(19-9-16(27)12-30-25(19)33)23-29-13-21(28)24(32-23)31-17-3-2-8-26(36,10-17)11-22(34)35/h4-7,9,12-14,17,36H,2-3,8,10-11H2,1H3,(H,34,35)(H,29,31,32)/t17-,26+/m0/s1.

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

2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid has a molecular weight of 574.03 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexyl]acetic acid is sourced from PubChem (CID 174980797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).