(3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride

C40H29Cl3F2N8O6S2 — CID 159169135

About (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride

(3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride (PubChem CID 159169135) has the molecular formula C40H29Cl3F2N8O6S2 and a molecular weight of 926.21 g/mol. Its IUPAC name is (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride
• PubChem CID: 159169135
• Molecular Formula: C40H29Cl3F2N8O6S2
• Molecular Weight: 926.21 g/mol
• Exact Mass: 924.07
• IUPAC Name: (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride
• SMILES: Cc1ccc(S(=O)(=O)Cl)cc1F.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1F.Nc1cc(Cl)cnc1C(=O)c1ccnc2[nH]ccc12
• InChI: InChI=1S/C20H14ClFN4O3S.C13H9ClN4O.C7H6ClFO2S/c1-11-2-3-13(9-16(11)22)30(28,29)26-17-8-12(21)10-25-18(17)19(27)14-4-6-23-20-15(14)5-7-24-20;14-7-5-10(15)11(18-6-7)12(19)8-1-3-16-13-9(8)2-4-17-13;1-5-2-3-6(4-7(5)9)12(8,10)11/h2-10,26H,1H3,(H,23,24);1-6H,15H2,(H,16,17);2-4H,1H3
• InChIKey: KLLORROLVJDFKW-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 223.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.21
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride?

The IUPAC name of (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride (CID 159169135) is (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride.

What is the SMILES notation for (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride?

The canonical SMILES for (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride is Cc1ccc(S(=O)(=O)Cl)cc1F.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1F.Nc1cc(Cl)cnc1C(=O)c1ccnc2[nH]ccc12.

What is the InChIKey of (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride?

The InChIKey is KLLORROLVJDFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN4O3S.C13H9ClN4O.C7H6ClFO2S/c1-11-2-3-13(9-16(11)22)30(28,29)26-17-8-12(21)10-25-18(17)19(27)14-4-6-23-20-15(14)5-7-24-20;14-7-5-10(15)11(18-6-7)12(19)8-1-3-16-13-9(8)2-4-17-13;1-5-2-3-6(4-7(5)9)12(8,10)11/h2-10,26H,1H3,(H,23,24);1-6H,15H2,(H,16,17);2-4H,1H3.

What are the key properties of (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride?

(3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride has a molecular weight of 926.21 g/mol, XLogP of 8.58, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-5-chloro-2-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-fluoro-4-methylbenzenesulfonamide;3-fluoro-4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 159169135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).