N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

C45H35Cl2F6N9O6S2 — CID 157140067

About N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157140067) has the molecular formula C45H35Cl2F6N9O6S2 and a molecular weight of 1046.86 g/mol. Its IUPAC name is N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 157140067
• Molecular Formula: C45H35Cl2F6N9O6S2
• Molecular Weight: 1046.86 g/mol
• Exact Mass: 1045.14
• IUPAC Name: N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=NOC(C)C)c2ccnc3[nH]ccc23)cc1C(F)(F)F.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F
• InChI: InChI=1S/C24H21ClF3N5O3S.C21H14ClF3N4O3S/c1-13(2)36-32-21(17-6-8-29-23-18(17)7-9-30-23)22-20(10-15(25)12-31-22)33-37(34,35)16-5-4-14(3)19(11-16)24(26,27)28;1-11-2-3-13(9-16(11)21(23,24)25)33(31,32)29-17-8-12(22)10-28-18(17)19(30)14-4-6-26-20-15(14)5-7-27-20/h4-13,33H,1-3H3,(H,29,30);2-10,29H,1H3,(H,26,27)
• InChIKey: AKBXSPLBUQBMFK-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 214.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.86
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 157140067) is N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=NOC(C)C)c2ccnc3[nH]ccc23)cc1C(F)(F)F.Cc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2ccnc3[nH]ccc23)cc1C(F)(F)F.

What is the InChIKey of N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is AKBXSPLBUQBMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3S.C21H14ClF3N4O3S/c1-13(2)36-32-21(17-6-8-29-23-18(17)7-9-30-23)22-20(10-15(25)12-31-22)33-37(34,35)16-5-4-14(3)19(11-16)24(26,27)28;1-11-2-3-13(9-16(11)21(23,24)25)33(31,32)29-17-8-12(22)10-28-18(17)19(30)14-4-6-26-20-15(14)5-7-27-20/h4-13,33H,1-3H3,(H,29,30);2-10,29H,1H3,(H,26,27).

What are the key properties of N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide?

N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1046.86 g/mol, XLogP of 10.89, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-[N-propan-2-yloxy-C-(1H-pyrrolo[2,3-b]pyridin-4-yl)carbonimidoyl]-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide;N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157140067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).