N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide

C29H32F2N4O2S — CID 58802603

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 58802603) has the molecular formula C29H32F2N4O2S and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide
• PubChem CID: 58802603
• Molecular Formula: C29H32F2N4O2S
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide
• SMILES: CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3cccs3)nn2CC)c1
• InChI: InChI=1S/C29H32F2N4O2S/c1-3-19-7-5-8-20(11-19)17-32-18-27(36)24(14-21-12-22(30)15-23(31)13-21)33-29(37)26-16-25(34-35(26)4-2)28-9-6-10-38-28/h5-13,15-16,24,27,32,36H,3-4,14,17-18H2,1-2H3,(H,33,37)/t24-,27+/m1/s1
• InChIKey: KKWLIHDPVRIXFP-SQHAQQRYSA-N
• XLogP: 4.96
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide?

The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 58802603) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide.

What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide?

The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(-c3cccs3)nn2CC)c1.

What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide?

The InChIKey is KKWLIHDPVRIXFP-SQHAQQRYSA-N. The full InChI is InChI=1S/C29H32F2N4O2S/c1-3-19-7-5-8-20(11-19)17-32-18-27(36)24(14-21-12-22(30)15-23(31)13-21)33-29(37)26-16-25(34-35(26)4-2)28-9-6-10-38-28/h5-13,15-16,24,27,32,36H,3-4,14,17-18H2,1-2H3,(H,33,37)/t24-,27+/m1/s1.

What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide?

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-ethyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 58802603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).