N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

C32H33F2N5O4 — CID 25233841

IUPACN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)C(O)[C@H]1CN2C[C@@H](Oc3ccccc3)CC2CN1)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C32H33F2N5O4/c33-21-11-20(12-22(34)14-21)13-27(36-32(42)28-16-30(40)39(37-28)23-7-3-1-4-8-23)31(41)29-19-38-18-26(15-24(38)17-35-29)43-25-9-5-2-6-10-25/h1-12,14,24,26-27,29,31,35,41H,13,15-19H2,(H,36,42)/t24?,26-,27-,29+,31?/m0/s1
InChIKeyMHZTWTOSNSXAOF-HBHKQJDJSA-N
MW589.64 g/mol
LogP2.64
Rot. Bonds9

About N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (PubChem CID 25233841) has the molecular formula C32H33F2N5O4 and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
PubChem CID25233841
Molecular FormulaC32H33F2N5O4
Molecular Weight589.64 g/mol
Exact Mass589.25
IUPAC NameN-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
SMILESO=C(N[C@@H](Cc1cc(F)cc(F)c1)C(O)[C@H]1CN2C[C@@H](Oc3ccccc3)CC2CN1)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C32H33F2N5O4/c33-21-11-20(12-22(34)14-21)13-27(36-32(42)28-16-30(40)39(37-28)23-7-3-1-4-8-23)31(41)29-19-38-18-26(15-24(38)17-35-29)43-25-9-5-2-6-10-25/h1-12,14,24,26-27,29,31,35,41H,13,15-19H2,(H,36,42)/t24?,26-,27-,29+,31?/m0/s1
InChIKeyMHZTWTOSNSXAOF-HBHKQJDJSA-N
XLogP2.64
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.64
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (CID 25233841) is N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is O=C(N[C@@H](Cc1cc(F)cc(F)c1)C(O)[C@H]1CN2C[C@@H](Oc3ccccc3)CC2CN1)C1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
The InChIKey is MHZTWTOSNSXAOF-HBHKQJDJSA-N. The full InChI is InChI=1S/C32H33F2N5O4/c33-21-11-20(12-22(34)14-21)13-27(36-32(42)28-16-30(40)39(37-28)23-7-3-1-4-8-23)31(41)29-19-38-18-26(15-24(38)17-35-29)43-25-9-5-2-6-10-25/h1-12,14,24,26-27,29,31,35,41H,13,15-19H2,(H,36,42)/t24?,26-,27-,29+,31?/m0/s1.
What are the key properties of N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?
N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide has a molecular weight of 589.64 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R,7S)-7-phenoxy-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-3-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 25233841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).