(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C₂₄H₂₂F₃N₅O₃S — CID 58897032

About (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 58897032) has the molecular formula C₂₄H₂₂F₃N₅O₃S and a molecular weight of 517.53 g/mol. Its IUPAC name is (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 58897032
• Molecular Formula: C₂₄H₂₂F₃N₅O₃S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1
• InChI: InChI=1S/C24H22F3N5O3S/c1-15-6-8-17(9-7-15)36(34,35)32-13-11-19-18(10-12-28-22(19)32)20-4-3-5-21(31-20)30-16(2)23(33)29-14-24(25,26)27/h3-13,16H,14H2,1-2H3,(H,29,33)(H,30,31)/t16-/m0/s1
• InChIKey: MDYMJJCDAAZFFI-INIZCTEOSA-N
• XLogP: 4.12
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 58897032) is (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cccc(N[C@@H](C)C(=O)NCC(F)(F)F)n4)ccnc32)cc1.

What is the InChIKey of (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is MDYMJJCDAAZFFI-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c1-15-6-8-17(9-7-15)36(34,35)32-13-11-19-18(10-12-28-22(19)32)20-4-3-5-21(31-20)30-16(2)23(33)29-14-24(25,26)27/h3-13,16H,14H2,1-2H3,(H,29,33)(H,30,31)/t16-/m0/s1.

What are the key properties of (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

(2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 517.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 58897032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58897032 — identifiers, structure, computed properties (public domain)

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