[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate

C27H32F2N6O4 — CID 71040980

About [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate

[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate (PubChem CID 71040980) has the molecular formula C27H32F2N6O4 and a molecular weight of 542.59 g/mol. Its IUPAC name is [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate
• PubChem CID: 71040980
• Molecular Formula: C27H32F2N6O4
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.25
• IUPAC Name: [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC(=O)N(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H32F2N6O4/c1-17-24(35(19-8-6-5-7-9-19)32-25(17)39-27(37)33(2)3)31-26(36)30-23-16-34(12-13-38-4)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,12-13,15-16H2,1-4H3,(H2,30,31,36)/t20-,23+/m0/s1
• InChIKey: ICUJLQFYLYKMET-NZQKXSOJSA-N
• XLogP: 3.76
• TPSA: 100.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate?

The IUPAC name of [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate (CID 71040980) is [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate?

The canonical SMILES for [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate is COCCN1C[C@@H](NC(=O)Nc2c(C)c(OC(=O)N(C)C)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate?

The InChIKey is ICUJLQFYLYKMET-NZQKXSOJSA-N. The full InChI is InChI=1S/C27H32F2N6O4/c1-17-24(35(19-8-6-5-7-9-19)32-25(17)39-27(37)33(2)3)31-26(36)30-23-16-34(12-13-38-4)15-20(23)18-10-11-21(28)22(29)14-18/h5-11,14,20,23H,12-13,15-16H2,1-4H3,(H2,30,31,36)/t20-,23+/m0/s1.

What are the key properties of [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate?

[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate has a molecular weight of 542.59 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).