5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

C42H30Cl4F2N8O2S3 — CID 123388747

About 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (PubChem CID 123388747) has the molecular formula C42H30Cl4F2N8O2S3 and a molecular weight of 954.76 g/mol. Its IUPAC name is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
• PubChem CID: 123388747
• Molecular Formula: C42H30Cl4F2N8O2S3
• Molecular Weight: 954.76 g/mol
• Exact Mass: 952.04
• IUPAC Name: 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole
• SMILES: Fc1cncc(CCc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1.O=S(=O)(c1ccccc1)n1cc(Cc2sc(CCc3cncc(F)c3)nc2Cl)c2cc(Cl)cnc21
• InChI: InChI=1S/C24H17Cl2FN4O2S2.C18H13Cl2FN4S/c25-17-10-20-16(14-31(24(20)29-12-17)35(32,33)19-4-2-1-3-5-19)9-21-23(26)30-22(34-21)7-6-15-8-18(27)13-28-11-15;19-12-5-14-11(7-23-18(14)24-8-12)4-15-17(20)25-16(26-15)2-1-10-3-13(21)9-22-6-10/h1-5,8,10-14H,6-7,9H2;3,5-9H,1-2,4H2,(H,23,24)
• InChIKey: NDHFLUKONVNFMA-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 132.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.76
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?

The IUPAC name of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole (CID 123388747) is 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole.

What is the SMILES notation for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?

The canonical SMILES for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is Fc1cncc(CCc2nc(Cl)c(Cc3c[nH]c4ncc(Cl)cc34)s2)c1.O=S(=O)(c1ccccc1)n1cc(Cc2sc(CCc3cncc(F)c3)nc2Cl)c2cc(Cl)cnc21.

What is the InChIKey of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?

The InChIKey is NDHFLUKONVNFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O2S2.C18H13Cl2FN4S/c25-17-10-20-16(14-31(24(20)29-12-17)35(32,33)19-4-2-1-3-5-19)9-21-23(26)30-22(34-21)7-6-15-8-18(27)13-28-11-15;19-12-5-14-11(7-23-18(14)24-8-12)4-15-17(20)25-16(26-15)2-1-10-3-13(21)9-22-6-10/h1-5,8,10-14H,6-7,9H2;3,5-9H,1-2,4H2,(H,23,24).

What are the key properties of 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole?

5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole has a molecular weight of 954.76 g/mol, XLogP of 11.18, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(benzenesulfonyl)-5-chloropyrrolo[2,3-b]pyridin-3-yl]methyl]-4-chloro-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole;4-chloro-5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-[2-(5-fluoro-3-pyridinyl)ethyl]-1,3-thiazole is sourced from PubChem (CID 123388747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).