methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate

C26H29F2N5O4 — CID 71015396

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

methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate (PubChem CID 71015396) has the molecular formula C26H29F2N5O4 and a molecular weight of 513.55 g/mol. Its IUPAC name is methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate
• PubChem CID: 71015396
• Molecular Formula: C26H29F2N5O4
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate
• SMILES: COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)OC)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H29F2N5O4/c1-32-24(13-22(31-32)16-4-6-17(7-5-16)25(34)37-3)30-26(35)29-23-15-33(10-11-36-2)14-19(23)18-8-9-20(27)21(28)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H2,29,30,35)/t19-,23+/m0/s1
• InChIKey: LRWQEDHRXWFZLL-WMZHIEFXSA-N
• XLogP: 3.39
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate (CID 71015396) is methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate.

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

The canonical SMILES for methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccc(C(=O)OC)cc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is LRWQEDHRXWFZLL-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H29F2N5O4/c1-32-24(13-22(31-32)16-4-6-17(7-5-16)25(34)37-3)30-26(35)29-23-15-33(10-11-36-2)14-19(23)18-8-9-20(27)21(28)12-18/h4-9,12-13,19,23H,10-11,14-15H2,1-3H3,(H2,29,30,35)/t19-,23+/m0/s1.

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

methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-1-methylpyrazol-3-yl]benzoate is sourced from PubChem (CID 71015396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).