(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C25H26FN5O3 — CID 56854566

IUPAC(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12
InChIInChI=1S/C25H26FN5O3/c26-19-7-4-8-21(9-19)31-13-18(12-28-31)11-27-20-10-23-24(32)29-22(25(33)30(23)14-20)16-34-15-17-5-2-1-3-6-17/h1-9,12-13,20,22-23,27H,10-11,14-16H2,(H,29,32)/t20-,22-,23-/m0/s1
InChIKeyJDTBPMQPWBLWDI-PMVMPFDFSA-N
MW463.51 g/mol
LogP1.79
Rot. Bonds8

About (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56854566) has the molecular formula C25H26FN5O3 and a molecular weight of 463.51 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56854566
Molecular FormulaC25H26FN5O3
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12
InChIInChI=1S/C25H26FN5O3/c26-19-7-4-8-21(9-19)31-13-18(12-28-31)11-27-20-10-23-24(32)29-22(25(33)30(23)14-20)16-34-15-17-5-2-1-3-6-17/h1-9,12-13,20,22-23,27H,10-11,14-16H2,(H,29,32)/t20-,22-,23-/m0/s1
InChIKeyJDTBPMQPWBLWDI-PMVMPFDFSA-N
XLogP1.79
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56854566) is (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is JDTBPMQPWBLWDI-PMVMPFDFSA-N. The full InChI is InChI=1S/C25H26FN5O3/c26-19-7-4-8-21(9-19)31-13-18(12-28-31)11-27-20-10-23-24(32)29-22(25(33)30(23)14-20)16-34-15-17-5-2-1-3-6-17/h1-9,12-13,20,22-23,27H,10-11,14-16H2,(H,29,32)/t20-,22-,23-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 463.51 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56854566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).