5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one

C24H25F6N7O2 — CID 167442270

About 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one

5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one (PubChem CID 167442270) has the molecular formula C24H25F6N7O2 and a molecular weight of 557.50 g/mol. Its IUPAC name is 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one
• PubChem CID: 167442270
• Molecular Formula: C24H25F6N7O2
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.20
• IUPAC Name: 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one
• SMILES: Cc1c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ccn1C[C@H](C)NC1=C(C(F)(F)F)C(=O)CN=C1
• InChI: InChI=1S/C24H25F6N7O2/c1-14(34-18-11-31-12-19(38)20(18)24(28,29)30)13-37-4-3-17(15(37)2)21(39)35-5-7-36(8-6-35)22-32-9-16(10-33-22)23(25,26)27/h3-4,9-11,14,34H,5-8,12-13H2,1-2H3/t14-/m0/s1
• InChIKey: STQUDYBZNNUEPX-AWEZNQCLSA-N
• XLogP: 3.02
• TPSA: 95.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one?

The IUPAC name of 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one (CID 167442270) is 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one.

What is the SMILES notation for 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one?

The canonical SMILES for 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one is Cc1c(C(=O)N2CCN(c3ncc(C(F)(F)F)cn3)CC2)ccn1C[C@H](C)NC1=C(C(F)(F)F)C(=O)CN=C1.

What is the InChIKey of 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one?

The InChIKey is STQUDYBZNNUEPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25F6N7O2/c1-14(34-18-11-31-12-19(38)20(18)24(28,29)30)13-37-4-3-17(15(37)2)21(39)35-5-7-36(8-6-35)22-32-9-16(10-33-22)23(25,26)27/h3-4,9-11,14,34H,5-8,12-13H2,1-2H3/t14-/m0/s1.

What are the key properties of 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one?

5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one has a molecular weight of 557.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[2-methyl-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrol-1-yl]propan-2-yl]amino]-4-(trifluoromethyl)-2H-pyridin-3-one is sourced from PubChem (CID 167442270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).