N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

C29H31FN6O4 — CID 146119363

About N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide

N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (PubChem CID 146119363) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• PubChem CID: 146119363
• Molecular Formula: C29H31FN6O4
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide
• SMILES: CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1cc(-c2ccccc2)no1
• InChI: InChI=1S/C29H31FN6O4/c1-34(2)28(37)19-39-18-25-12-24(16-35(25)17-26-13-27(33-40-26)20-7-4-3-5-8-20)36-15-23(14-31-36)32-29(38)21-9-6-10-22(30)11-21/h3-11,13-15,24-25H,12,16-19H2,1-2H3,(H,32,38)/t24-,25-/m0/s1
• InChIKey: SYRHVCQKILMJTE-DQEYMECFSA-N
• XLogP: 3.85
• TPSA: 105.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The IUPAC name of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide (CID 146119363) is N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The canonical SMILES for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is CN(C)C(=O)COC[C@@H]1C[C@H](n2cc(NC(=O)c3cccc(F)c3)cn2)CN1Cc1cc(-c2ccccc2)no1.

What is the InChIKey of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

The InChIKey is SYRHVCQKILMJTE-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-34(2)28(37)19-39-18-25-12-24(16-35(25)17-26-13-27(33-40-26)20-7-4-3-5-8-20)36-15-23(14-31-36)32-29(38)21-9-6-10-22(30)11-21/h3-11,13-15,24-25H,12,16-19H2,1-2H3,(H,32,38)/t24-,25-/m0/s1.

What are the key properties of N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide?

N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide has a molecular weight of 546.60 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-yl]pyrazol-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 146119363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).