(2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide

C29H41FN6O2 — CID 66972423

About (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide

(2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide (PubChem CID 66972423) has the molecular formula C29H41FN6O2 and a molecular weight of 524.69 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide
• PubChem CID: 66972423
• Molecular Formula: C29H41FN6O2
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.33
• IUPAC Name: (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide
• SMILES: C[C@@H](C(N)=O)N(C)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1
• InChI: InChI=1S/C29H41FN6O2/c1-20(28(31)37)33(2)27(22-7-4-3-5-8-22)29(38)35-18-24-9-6-16-34(24)19-26(35)25-14-15-32-36(25)17-21-10-12-23(30)13-11-21/h10-15,20,22,24,26-27H,3-9,16-19H2,1-2H3,(H2,31,37)/t20-,24+,26-,27-/m0/s1
• InChIKey: UIMAQKGAYZNGNP-FLAUGNSNSA-N
• XLogP: 3.17
• TPSA: 87.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.69
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide?

The IUPAC name of (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide (CID 66972423) is (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide.

What is the SMILES notation for (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide?

The canonical SMILES for (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide is C[C@@H](C(N)=O)N(C)[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccnn1Cc1ccc(F)cc1)C1CCCCC1.

What is the InChIKey of (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide?

The InChIKey is UIMAQKGAYZNGNP-FLAUGNSNSA-N. The full InChI is InChI=1S/C29H41FN6O2/c1-20(28(31)37)33(2)27(22-7-4-3-5-8-22)29(38)35-18-24-9-6-16-34(24)19-26(35)25-14-15-32-36(25)17-21-10-12-23(30)13-11-21/h10-15,20,22,24,26-27H,3-9,16-19H2,1-2H3,(H2,31,37)/t20-,24+,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide?

(2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide has a molecular weight of 524.69 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-[(3S,8aR)-3-[2-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-methylamino]propanamide is sourced from PubChem (CID 66972423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).