N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide

C30H30F5N5O3 — CID 142698271

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide (PubChem CID 142698271) has the molecular formula C30H30F5N5O3 and a molecular weight of 603.59 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide
• PubChem CID: 142698271
• Molecular Formula: C30H30F5N5O3
• Molecular Weight: 603.59 g/mol
• Exact Mass: 603.23
• IUPAC Name: N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide
• SMILES: CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2=NN(c3cccc(C(F)(F)F)c3)C(=O)C2)c1
• InChI: InChI=1S/C30H30F5N5O3/c1-39(2)23-7-3-5-18(11-23)16-36-17-27(41)25(12-19-9-21(31)14-22(32)10-19)37-29(43)26-15-28(42)40(38-26)24-8-4-6-20(13-24)30(33,34)35/h3-11,13-14,25,27,36,41H,12,15-17H2,1-2H3,(H,37,43)/t25-,27+/m0/s1
• InChIKey: XMAISLBBSCIJJU-AHKZPQOWSA-N
• XLogP: 4.02
• TPSA: 97.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide?

The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide (CID 142698271) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2=NN(c3cccc(C(F)(F)F)c3)C(=O)C2)c1.

What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide?

The InChIKey is XMAISLBBSCIJJU-AHKZPQOWSA-N. The full InChI is InChI=1S/C30H30F5N5O3/c1-39(2)23-7-3-5-18(11-23)16-36-17-27(41)25(12-19-9-21(31)14-22(32)10-19)37-29(43)26-15-28(42)40(38-26)24-8-4-6-20(13-24)30(33,34)35/h3-11,13-14,25,27,36,41H,12,15-17H2,1-2H3,(H,37,43)/t25-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide?

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide has a molecular weight of 603.59 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxybutan-2-yl]-5-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 142698271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).