carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium

C24H25FN7O4S+ — CID 66727612

About carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium

carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium (PubChem CID 66727612) has the molecular formula C24H25FN7O4S+ and a molecular weight of 526.57 g/mol. Its IUPAC name is carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium.

Molecular Properties

• Compound Name: carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium
• PubChem CID: 66727612
• Molecular Formula: C24H25FN7O4S+
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.17
• IUPAC Name: carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium
• SMILES: C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc([N+](C)(C)C(N)=O)nc(S(C)(=O)=O)c1
• InChI: InChI=1S/C24H24FN7O4S/c1-14(15-9-21(32(2,3)24(26)34)30-22(10-15)37(4,35)36)29-23(33)19-11-27-13-20-18(19)12-28-31(20)17-7-5-16(25)6-8-17/h5-14H,1-4H3,(H2-,26,29,33,34)/p+1/t14-/m0/s1
• InChIKey: QJXHZLLDDPDUET-AWEZNQCLSA-O
• XLogP: 2.49
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium?

The IUPAC name of carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium (CID 66727612) is carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium.

What is the SMILES notation for carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium?

The canonical SMILES for carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium is C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1cc([N+](C)(C)C(N)=O)nc(S(C)(=O)=O)c1.

What is the InChIKey of carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium?

The InChIKey is QJXHZLLDDPDUET-AWEZNQCLSA-O. The full InChI is InChI=1S/C24H24FN7O4S/c1-14(15-9-21(32(2,3)24(26)34)30-22(10-15)37(4,35)36)29-23(33)19-11-27-13-20-18(19)12-28-31(20)17-7-5-16(25)6-8-17/h5-14H,1-4H3,(H2-,26,29,33,34)/p+1/t14-/m0/s1.

What are the key properties of carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium?

carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium has a molecular weight of 526.57 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl-[4-[(1S)-1-[[1-(4-fluorophenyl)pyrazolo[5,4-c]pyridine-4-carbonyl]amino]ethyl]-6-methylsulfonyl-2-pyridinyl]-dimethylazanium is sourced from PubChem (CID 66727612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).