1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone

About 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone (PubChem CID 159023462) has the molecular formula C28H26BrFN6O4 and a molecular weight of 609.46 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name	1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone
PubChem CID	159023462
Molecular Formula	C28H26BrFN6O4
Molecular Weight	609.46 g/mol
Exact Mass	608.12
IUPAC Name	1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone
SMILES	CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(Br)ccc2CO)c2ccc(-c3cnc(C)nc3)cc12
InChI	InChI=1S/C28H26BrFN6O4/c1-15(38)28-21-7-17(19-10-31-16(2)32-11-19)3-5-23(21)36(34-28)13-27(40)35-12-20(30)8-24(35)25(39)9-22-18(14-37)4-6-26(29)33-22/h3-7,10-11,20,24,37H,8-9,12-14H2,1-2H3/t20-,24+/m1/s1
InChIKey	JTZMIGXVGMTWNQ-YKSBVNFPSA-N
XLogP	3.40
TPSA	131.17 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.46
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone?

The IUPAC name of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone (CID 159023462) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(Br)ccc2CO)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone?

The InChIKey is JTZMIGXVGMTWNQ-YKSBVNFPSA-N. The full InChI is InChI=1S/C28H26BrFN6O4/c1-15(38)28-21-7-17(19-10-31-16(2)32-11-19)3-5-23(21)36(34-28)13-27(40)35-12-20(30)8-24(35)25(39)9-22-18(14-37)4-6-26(29)33-22/h3-7,10-11,20,24,37H,8-9,12-14H2,1-2H3/t20-,24+/m1/s1.

What are the key properties of 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone has a molecular weight of 609.46 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-bromo-3-(hydroxymethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159023462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).