[1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

C25H29F3N6O3S — CID 90187499

About [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate

[1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 90187499) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 90187499
• Molecular Formula: C25H29F3N6O3S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.20
• IUPAC Name: [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)c1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(N4CCC(OC(=O)C(F)(F)F)CC4)n3)C2)n1
• InChI: InChI=1S/C25H29F3N6O3S/c1-15(2)18-13-33-8-3-4-20(33)21(30-18)34-9-5-16(12-34)29-22(35)19-14-38-24(31-19)32-10-6-17(7-11-32)37-23(36)25(26,27)28/h3-4,8,13-17H,5-7,9-12H2,1-2H3,(H,29,35)/t16-/m0/s1
• InChIKey: GGPDKVZDHCKOHX-INIZCTEOSA-N
• XLogP: 4.00
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate (CID 90187499) is [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is CC(C)c1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(N4CCC(OC(=O)C(F)(F)F)CC4)n3)C2)n1.

What is the InChIKey of [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is GGPDKVZDHCKOHX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-15(2)18-13-33-8-3-4-20(33)21(30-18)34-9-5-16(12-34)29-22(35)19-14-38-24(31-19)32-10-6-17(7-11-32)37-23(36)25(26,27)28/h3-4,8,13-17H,5-7,9-12H2,1-2H3,(H,29,35)/t16-/m0/s1.

What are the key properties of [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate?

[1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 550.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[[(3S)-1-(3-propan-2-ylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]carbamoyl]-1,3-thiazol-2-yl]piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90187499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).