2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

C26H25ClF3N5O3S — CID 89495495

About 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide

2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 89495495) has the molecular formula C26H25ClF3N5O3S and a molecular weight of 580.03 g/mol. Its IUPAC name is 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 89495495
• Molecular Formula: C26H25ClF3N5O3S
• Molecular Weight: 580.03 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cncc(NC(C(=O)NCC(F)(F)F)C(C)C)c3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C26H25ClF3N5O3S/c1-15(2)23(25(36)33-14-26(28,29)30)34-19-8-17(10-31-12-19)22-13-35(24-21(22)9-18(27)11-32-24)39(37,38)20-6-4-16(3)5-7-20/h4-13,15,23,34H,14H2,1-3H3,(H,33,36)
• InChIKey: MGHBDBNEQZRVIT-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.03
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 89495495) is 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is Cc1ccc(S(=O)(=O)n2cc(-c3cncc(NC(C(=O)NCC(F)(F)F)C(C)C)c3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is MGHBDBNEQZRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O3S/c1-15(2)23(25(36)33-14-26(28,29)30)34-19-8-17(10-31-12-19)22-13-35(24-21(22)9-18(27)11-32-24)39(37,38)20-6-4-16(3)5-7-20/h4-13,15,23,34H,14H2,1-3H3,(H,33,36).

What are the key properties of 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?

2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 580.03 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-3-pyridinyl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 89495495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).