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

C32H33F2N3O6 — CID 157023235

IUPAC[6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C32H33F2N3O6/c1-19-6-11-24(12-7-19)36-30(39)26-5-3-4-25(35-26)18-42-31(40)27-14-23(16-37(27)20(2)38)22-10-13-28(43-32(33)34)29(15-22)41-17-21-8-9-21/h3-7,10-13,15,21,23,27,32H,8-9,14,16-18H2,1-2H3,(H,36,39)/t23-,27-/m1/s1
InChIKeyNTVFOALGMDJZPC-YIXXDRMTSA-N
MW593.63 g/mol
LogP5.48
Rot. Bonds11

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

[6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 157023235) has the molecular formula C32H33F2N3O6 and a molecular weight of 593.63 g/mol. Its IUPAC name is [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID157023235
Molecular FormulaC32H33F2N3O6
Molecular Weight593.63 g/mol
Exact Mass593.23
IUPAC Name[6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)Nc2ccc(C)cc2)n1
InChIInChI=1S/C32H33F2N3O6/c1-19-6-11-24(12-7-19)36-30(39)26-5-3-4-25(35-26)18-42-31(40)27-14-23(16-37(27)20(2)38)22-10-13-28(43-32(33)34)29(15-22)41-17-21-8-9-21/h3-7,10-13,15,21,23,27,32H,8-9,14,16-18H2,1-2H3,(H,36,39)/t23-,27-/m1/s1
InChIKeyNTVFOALGMDJZPC-YIXXDRMTSA-N
XLogP5.48
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 157023235) is [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is CC(=O)N1C[C@H](c2ccc(OC(F)F)c(OCC3CC3)c2)C[C@@H]1C(=O)OCc1cccc(C(=O)Nc2ccc(C)cc2)n1.
What is the InChIKey of [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is NTVFOALGMDJZPC-YIXXDRMTSA-N. The full InChI is InChI=1S/C32H33F2N3O6/c1-19-6-11-24(12-7-19)36-30(39)26-5-3-4-25(35-26)18-42-31(40)27-14-23(16-37(27)20(2)38)22-10-13-28(43-32(33)34)29(15-22)41-17-21-8-9-21/h3-7,10-13,15,21,23,27,32H,8-9,14,16-18H2,1-2H3,(H,36,39)/t23-,27-/m1/s1.
What are the key properties of [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
[6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 593.63 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)carbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157023235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).