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[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

C28H30F2N4O6 — CID 166820220

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)N(C)CC#N)n1
InChIInChI=1S/C28H30F2N4O6/c1-17(35)34-14-20(19-8-9-24(40-28(29)30)25(13-19)38-15-18-6-7-18)12-23(34)27(37)39-16-21-4-3-5-22(32-21)26(36)33(2)11-10-31/h3-5,8-9,13,18,20,23,28H,6-7,11-12,14-16H2,1-2H3/t20?,23-/m1/s1
InChIKeyRESHAYADAUDXOR-GWQXNCQPSA-N
MW556.57 g/mol
LogP3.52
Rot. Bonds11

About [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate

[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 166820220) has the molecular formula C28H30F2N4O6 and a molecular weight of 556.57 g/mol. Its IUPAC name is [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID166820220
Molecular FormulaC28H30F2N4O6
Molecular Weight556.57 g/mol
Exact Mass556.21
IUPAC Name[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)N(C)CC#N)n1
InChIInChI=1S/C28H30F2N4O6/c1-17(35)34-14-20(19-8-9-24(40-28(29)30)25(13-19)38-15-18-6-7-18)12-23(34)27(37)39-16-21-4-3-5-22(32-21)26(36)33(2)11-10-31/h3-5,8-9,13,18,20,23,28H,6-7,11-12,14-16H2,1-2H3/t20?,23-/m1/s1
InChIKeyRESHAYADAUDXOR-GWQXNCQPSA-N
XLogP3.52
TPSA122.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 166820220) is [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is CC(=O)N1CC(c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)N(C)CC#N)n1.
What is the InChIKey of [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is RESHAYADAUDXOR-GWQXNCQPSA-N. The full InChI is InChI=1S/C28H30F2N4O6/c1-17(35)34-14-20(19-8-9-24(40-28(29)30)25(13-19)38-15-18-6-7-18)12-23(34)27(37)39-16-21-4-3-5-22(32-21)26(36)33(2)11-10-31/h3-5,8-9,13,18,20,23,28H,6-7,11-12,14-16H2,1-2H3/t20?,23-/m1/s1.
What are the key properties of [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
[6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 556.57 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyanomethyl(methyl)carbamoyl]-2-pyridinyl]methyl (2R)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166820220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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