[2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine

C23H16Cl2FN5O2S2 — CID 68809869

About [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine

[2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine (PubChem CID 68809869) has the molecular formula C23H16Cl2FN5O2S2 and a molecular weight of 548.45 g/mol. Its IUPAC name is [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine.

Molecular Properties

• Compound Name: [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine
• PubChem CID: 68809869
• Molecular Formula: C23H16Cl2FN5O2S2
• Molecular Weight: 548.45 g/mol
• Exact Mass: 547.01
• IUPAC Name: [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine
• SMILES: NCc1cc(F)cnc1-c1nc(Cl)c(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)s1
• InChI: InChI=1S/C23H16Cl2FN5O2S2/c24-15-8-18-14(12-31(22(18)29-10-15)35(32,33)17-4-2-1-3-5-17)7-19-21(25)30-23(34-19)20-13(9-27)6-16(26)11-28-20/h1-6,8,10-12H,7,9,27H2
• InChIKey: BKCZXNGTJHMVEX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 103.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine?

The IUPAC name of [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine (CID 68809869) is [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine.

What is the SMILES notation for [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine?

The canonical SMILES for [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine is NCc1cc(F)cnc1-c1nc(Cl)c(Cc2cn(S(=O)(=O)c3ccccc3)c3ncc(Cl)cc23)s1.

What is the InChIKey of [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine?

The InChIKey is BKCZXNGTJHMVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN5O2S2/c24-15-8-18-14(12-31(22(18)29-10-15)35(32,33)17-4-2-1-3-5-17)7-19-21(25)30-23(34-19)20-13(9-27)6-16(26)11-28-20/h1-6,8,10-12H,7,9,27H2.

What are the key properties of [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine?

[2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine has a molecular weight of 548.45 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-1,3-thiazol-2-yl]-5-fluoro-3-pyridinyl]methanamine is sourced from PubChem (CID 68809869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).