N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C33H37F3N6O5S — CID 167399067

About N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 167399067) has the molecular formula C33H37F3N6O5S and a molecular weight of 686.76 g/mol. Its IUPAC name is N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 167399067
• Molecular Formula: C33H37F3N6O5S
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.25
• IUPAC Name: N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: CNc1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CCC(F)C5)c4F)c3c2)ccc1N1CCC(C(OC)OC)CC1
• InChI: InChI=1S/C33H37F3N6O5S/c1-37-27-15-20(4-7-28(27)41-11-8-19(9-12-41)33(46-2)47-3)21-14-23-24(17-39-32(23)38-16-21)31(43)29-25(35)5-6-26(30(29)36)40-48(44,45)42-13-10-22(34)18-42/h4-7,14-17,19,22,33,37,40H,8-13,18H2,1-3H3,(H,38,39)
• InChIKey: DOAFNBHPYQLTTD-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 167399067) is N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CNc1cc(-c2cnc3[nH]cc(C(=O)c4c(F)ccc(NS(=O)(=O)N5CCC(F)C5)c4F)c3c2)ccc1N1CCC(C(OC)OC)CC1.

What is the InChIKey of N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is DOAFNBHPYQLTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N6O5S/c1-37-27-15-20(4-7-28(27)41-11-8-19(9-12-41)33(46-2)47-3)21-14-23-24(17-39-32(23)38-16-21)31(43)29-25(35)5-6-26(30(29)36)40-48(44,45)42-13-10-22(34)18-42/h4-7,14-17,19,22,33,37,40H,8-13,18H2,1-3H3,(H,38,39).

What are the key properties of N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 686.76 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3-(methylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 167399067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).