(1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol

C27H25ClFN5O3S — CID 89000536

About (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol

(1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol (PubChem CID 89000536) has the molecular formula C27H25ClFN5O3S and a molecular weight of 554.05 g/mol. Its IUPAC name is (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

• Compound Name: (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol
• PubChem CID: 89000536
• Molecular Formula: C27H25ClFN5O3S
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.14
• IUPAC Name: (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol
• SMILES: C=CC[C@@]1(O)CCC/C(=N\c2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C27H25ClFN5O3S/c1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20/h3,6-9,12,14-16,35H,1,4-5,10-11,13H2,2H3/b32-19+/t27-/m1/s1
• InChIKey: YSYPXASTSXLVIM-BKZXGXTDSA-N
• XLogP: 5.78
• TPSA: 110.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol?

The IUPAC name of (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol (CID 89000536) is (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol.

What is the SMILES notation for (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol?

The canonical SMILES for (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol is C=CC[C@@]1(O)CCC/C(=N\c2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol?

The InChIKey is YSYPXASTSXLVIM-BKZXGXTDSA-N. The full InChI is InChI=1S/C27H25ClFN5O3S/c1-3-10-27(35)11-4-5-19(13-27)32-25-23(29)15-30-24(33-25)22-16-34(26-21(22)12-18(28)14-31-26)38(36,37)20-8-6-17(2)7-9-20/h3,6-9,12,14-16,35H,1,4-5,10-11,13H2,2H3/b32-19+/t27-/m1/s1.

What are the key properties of (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol?

(1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol has a molecular weight of 554.05 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-3-[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]imino-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 89000536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).