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

C25H34FN5O — CID 66972549

IUPAC(2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C25H34FN5O/c26-20-10-8-18(9-11-20)15-30-14-12-22(28-30)23-17-29-13-4-7-21(29)16-31(23)25(32)24(27)19-5-2-1-3-6-19/h8-12,14,19,21,23-24H,1-7,13,15-17,27H2/t21-,23+,24+/m1/s1
InChIKeyJHRIRPLHCXVTBZ-NHTMILBNSA-N
MW439.58 g/mol
LogP3.33
Rot. Bonds5

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

(2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone (PubChem CID 66972549) has the molecular formula C25H34FN5O and a molecular weight of 439.58 g/mol. Its IUPAC name is (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone.

Molecular Properties

Compound Name(2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone
PubChem CID66972549
Molecular FormulaC25H34FN5O
Molecular Weight439.58 g/mol
Exact Mass439.27
IUPAC Name(2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone
SMILESN[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C25H34FN5O/c26-20-10-8-18(9-11-20)15-30-14-12-22(28-30)23-17-29-13-4-7-21(29)16-31(23)25(32)24(27)19-5-2-1-3-6-19/h8-12,14,19,21,23-24H,1-7,13,15-17,27H2/t21-,23+,24+/m1/s1
InChIKeyJHRIRPLHCXVTBZ-NHTMILBNSA-N
XLogP3.33
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone?
The IUPAC name of (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone (CID 66972549) is (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone.
What is the SMILES notation for (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone?
The canonical SMILES for (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone is N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1ccn(Cc2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone?
The InChIKey is JHRIRPLHCXVTBZ-NHTMILBNSA-N. The full InChI is InChI=1S/C25H34FN5O/c26-20-10-8-18(9-11-20)15-30-14-12-22(28-30)23-17-29-13-4-7-21(29)16-31(23)25(32)24(27)19-5-2-1-3-6-19/h8-12,14,19,21,23-24H,1-7,13,15-17,27H2/t21-,23+,24+/m1/s1.
What are the key properties of (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone?
(2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone has a molecular weight of 439.58 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,8aR)-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-cyclohexylethanone is sourced from PubChem (CID 66972549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).