1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide

C32H36F2N4O2 — CID 57451499

IUPAC1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1
InChIInChI=1S/C32H36F2N4O2/c1-4-23-11-8-12-25(13-23)18-35-19-30(39)29(16-26-14-27(33)17-28(34)15-26)36-32(40)31-21(2)37-38(22(31)3)20-24-9-6-5-7-10-24/h5-15,17,29-30,35,39H,4,16,18-20H2,1-3H3,(H,36,40)/t29-,30-/m0/s1
InChIKeyQLEKMCYRRARZSU-KYJUHHDHSA-N
MW546.66 g/mol
LogP4.88
Rot. Bonds12

About 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide

1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 57451499) has the molecular formula C32H36F2N4O2 and a molecular weight of 546.66 g/mol. Its IUPAC name is 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID57451499
Molecular FormulaC32H36F2N4O2
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Name1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1
InChIInChI=1S/C32H36F2N4O2/c1-4-23-11-8-12-25(13-23)18-35-19-30(39)29(16-26-14-27(33)17-28(34)15-26)36-32(40)31-21(2)37-38(22(31)3)20-24-9-6-5-7-10-24/h5-15,17,29-30,35,39H,4,16,18-20H2,1-3H3,(H,36,40)/t29-,30-/m0/s1
InChIKeyQLEKMCYRRARZSU-KYJUHHDHSA-N
XLogP4.88
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide (CID 57451499) is 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide is CCc1cccc(CNC[C@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2c(C)nn(Cc3ccccc3)c2C)c1.
What is the InChIKey of 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is QLEKMCYRRARZSU-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H36F2N4O2/c1-4-23-11-8-12-25(13-23)18-35-19-30(39)29(16-26-14-27(33)17-28(34)15-26)36-32(40)31-21(2)37-38(22(31)3)20-24-9-6-5-7-10-24/h5-15,17,29-30,35,39H,4,16,18-20H2,1-3H3,(H,36,40)/t29-,30-/m0/s1.
What are the key properties of 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide?
1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 546.66 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 57451499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).