1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

C24H21BrFN9O3 — CID 126654060

About 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (PubChem CID 126654060) has the molecular formula C24H21BrFN9O3 and a molecular weight of 582.39 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
• PubChem CID: 126654060
• Molecular Formula: C24H21BrFN9O3
• Molecular Weight: 582.39 g/mol
• Exact Mass: 581.09
• IUPAC Name: 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide
• SMILES: Cc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)c3cn2)cn1
• InChI: InChI=1S/C24H21BrFN9O3/c1-12-28-7-13(8-29-12)16-6-15-18(9-30-16)35(33-22(15)23(27)37)11-21(36)34-10-14(26)5-17(34)24(38)32-20-4-2-3-19(25)31-20/h2-4,6-9,14,17H,5,10-11H2,1H3,(H2,27,37)(H,31,32,38)/t14-,17+/m1/s1
• InChIKey: WKOITWMTGRFQTD-PBHICJAKSA-N
• XLogP: 2.03
• TPSA: 161.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.39
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The IUPAC name of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide (CID 126654060) is 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The canonical SMILES for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is Cc1ncc(-c2cc3c(C(N)=O)nn(CC(=O)N4C[C@H](F)C[C@H]4C(=O)Nc4cccc(Br)n4)c3cn2)cn1.

What is the InChIKey of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

The InChIKey is WKOITWMTGRFQTD-PBHICJAKSA-N. The full InChI is InChI=1S/C24H21BrFN9O3/c1-12-28-7-13(8-29-12)16-6-15-18(9-30-16)35(33-22(15)23(27)37)11-21(36)34-10-14(26)5-17(34)24(38)32-20-4-2-3-19(25)31-20/h2-4,6-9,14,17H,5,10-11H2,1H3,(H2,27,37)(H,31,32,38)/t14-,17+/m1/s1.

What are the key properties of 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide?

1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide has a molecular weight of 582.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)pyrazolo[3,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 126654060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).