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

C31H31FN6O3 — CID 161097108

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

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone (PubChem CID 161097108) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 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-(3-cyclopropyl-6-methyl-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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone
• PubChem CID: 161097108
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(C)ccc2C2CC2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H31FN6O3/c1-17-4-8-24(20-5-6-20)26(35-17)12-29(40)28-11-23(32)15-37(28)30(41)16-38-27-9-7-21(22-13-33-19(3)34-14-22)10-25(27)31(36-38)18(2)39/h4,7-10,13-14,20,23,28H,5-6,11-12,15-16H2,1-3H3/t23-,28+/m1/s1
• InChIKey: HNLJXNDLIBIYHZ-LXFBAYGMSA-N
• XLogP: 4.34
• TPSA: 110.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-cyclopropyl-6-methyl-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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone (CID 161097108) is 1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-cyclopropyl-6-methyl-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-(3-cyclopropyl-6-methyl-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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2nc(C)ccc2C2CC2)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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone?

The InChIKey is HNLJXNDLIBIYHZ-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-17-4-8-24(20-5-6-20)26(35-17)12-29(40)28-11-23(32)15-37(28)30(41)16-38-27-9-7-21(22-13-33-19(3)34-14-22)10-25(27)31(36-38)18(2)39/h4,7-10,13-14,20,23,28H,5-6,11-12,15-16H2,1-3H3/t23-,28+/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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone?

1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone has a molecular weight of 554.63 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3-cyclopropyl-6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 161097108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).