tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate

C25H25F3N6O4 — CID 142336716

About tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate (PubChem CID 142336716) has the molecular formula C25H25F3N6O4 and a molecular weight of 530.51 g/mol. Its IUPAC name is tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 142336716
• Molecular Formula: C25H25F3N6O4
• Molecular Weight: 530.51 g/mol
• Exact Mass: 530.19
• IUPAC Name: tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3N)cn1
• InChI: InChI=1S/C25H25F3N6O4/c1-24(2,3)38-23(37)32-19-9-6-15(12-30-19)31-21(35)17-10-11-33-18(29)13-34(22(36)20(17)33)16-7-4-14(5-8-16)25(26,27)28/h4-12,18H,13,29H2,1-3H3,(H,31,35)(H,30,32,37)/t18-/m1/s1
• InChIKey: YQCCXMXWAUGDHN-GOSISDBHSA-N
• XLogP: 4.62
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate (CID 142336716) is tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3N)cn1.

What is the InChIKey of tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate?

The InChIKey is YQCCXMXWAUGDHN-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25F3N6O4/c1-24(2,3)38-23(37)32-19-9-6-15(12-30-19)31-21(35)17-10-11-33-18(29)13-34(22(36)20(17)33)16-7-4-14(5-8-16)25(26,27)28/h4-12,18H,13,29H2,1-3H3,(H,31,35)(H,30,32,37)/t18-/m1/s1.

What are the key properties of tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate has a molecular weight of 530.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 142336716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).