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

C25H23ClFN5O5S — CID 90391830

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

(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid (PubChem CID 90391830) has the molecular formula C25H23ClFN5O5S and a molecular weight of 560.01 g/mol. Its IUPAC name is (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 90391830
• Molecular Formula: C25H23ClFN5O5S
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.11
• IUPAC Name: (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C25H23ClFN5O5S/c1-14-4-6-17(7-5-14)38(36,37)32-13-19(18-9-15(26)11-29-23(18)32)21-28-12-20(27)22(31-21)30-16-3-2-8-25(35,10-16)24(33)34/h4-7,9,11-13,16,35H,2-3,8,10H2,1H3,(H,33,34)(H,28,30,31)/t16?,25-/m1/s1
• InChIKey: ZODHRKUENKRZQK-ZRSRXRGLSA-N
• XLogP: 4.00
• TPSA: 147.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid (CID 90391830) is (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CCC[C@](O)(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.

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

The InChIKey is ZODHRKUENKRZQK-ZRSRXRGLSA-N. The full InChI is InChI=1S/C25H23ClFN5O5S/c1-14-4-6-17(7-5-14)38(36,37)32-13-19(18-9-15(26)11-29-23(18)32)21-28-12-20(27)22(31-21)30-16-3-2-8-25(35,10-16)24(33)34/h4-7,9,11-13,16,35H,2-3,8,10H2,1H3,(H,33,34)(H,28,30,31)/t16?,25-/m1/s1.

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

(1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 560.01 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]-1-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 90391830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).