N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide

C29H25F5N6O2S — CID 123343459

About N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide

N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide (PubChem CID 123343459) has the molecular formula C29H25F5N6O2S and a molecular weight of 616.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide
• PubChem CID: 123343459
• Molecular Formula: C29H25F5N6O2S
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.17
• IUPAC Name: N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide
• SMILES: [H]/N=C/C(/C=N/C1CCNCC1)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1
• InChI: InChI=1S/C29H25F5N6O2S/c30-23-5-6-24(40-43(42)20-3-1-18(2-4-20)29(32,33)34)26(31)25(23)27(41)22-15-39-28-21(22)11-16(13-38-28)17(12-35)14-37-19-7-9-36-10-8-19/h1-6,11-15,17,19,35-36,40H,7-10H2,(H,38,39)/b35-12+,37-14+
• InChIKey: JPJXZXZQUXNYJI-CDXOHAQMSA-N
• XLogP: 5.78
• TPSA: 123.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide (CID 123343459) is N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide is [H]/N=C/C(/C=N/C1CCNCC1)c1cnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)c4ccc(C(F)(F)F)cc4)c3F)c2c1.

What is the InChIKey of N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide?

The InChIKey is JPJXZXZQUXNYJI-CDXOHAQMSA-N. The full InChI is InChI=1S/C29H25F5N6O2S/c30-23-5-6-24(40-43(42)20-3-1-18(2-4-20)29(32,33)34)26(31)25(23)27(41)22-15-39-28-21(22)11-16(13-38-28)17(12-35)14-37-19-7-9-36-10-8-19/h1-6,11-15,17,19,35-36,40H,7-10H2,(H,38,39)/b35-12+,37-14+.

What are the key properties of N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide?

N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide has a molecular weight of 616.62 g/mol, XLogP of 5.78, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(1-imino-3-piperidin-4-yliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-4-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 123343459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).