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

C33H35F2N3O6 — CID 157023203

IUPAC[6-[(4-methylphenyl)methylcarbamoyl]-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)NCc2ccc(C)cc2)n1
InChIInChI=1S/C33H35F2N3O6/c1-20-6-8-22(9-7-20)16-36-31(40)27-5-3-4-26(37-27)19-43-32(41)28-14-25(17-38(28)21(2)39)24-12-13-29(44-33(34)35)30(15-24)42-18-23-10-11-23/h3-9,12-13,15,23,25,28,33H,10-11,14,16-19H2,1-2H3,(H,36,40)/t25-,28-/m1/s1
InChIKeyDJTKYLCVAGGACW-LEAFIULHSA-N
MW607.65 g/mol
LogP5.16
Rot. Bonds12

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

[6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (PubChem CID 157023203) has the molecular formula C33H35F2N3O6 and a molecular weight of 607.65 g/mol. Its IUPAC name is [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate
PubChem CID157023203
Molecular FormulaC33H35F2N3O6
Molecular Weight607.65 g/mol
Exact Mass607.25
IUPAC Name[6-[(4-methylphenyl)methylcarbamoyl]-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)NCc2ccc(C)cc2)n1
InChIInChI=1S/C33H35F2N3O6/c1-20-6-8-22(9-7-20)16-36-31(40)27-5-3-4-26(37-27)19-43-32(41)28-14-25(17-38(28)21(2)39)24-12-13-29(44-33(34)35)30(15-24)42-18-23-10-11-23/h3-9,12-13,15,23,25,28,33H,10-11,14,16-19H2,1-2H3,(H,36,40)/t25-,28-/m1/s1
InChIKeyDJTKYLCVAGGACW-LEAFIULHSA-N
XLogP5.16
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate (CID 157023203) is [6-[(4-methylphenyl)methylcarbamoyl]-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)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [6-[(4-methylphenyl)methylcarbamoyl]-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)NCc2ccc(C)cc2)n1.
What is the InChIKey of [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is DJTKYLCVAGGACW-LEAFIULHSA-N. The full InChI is InChI=1S/C33H35F2N3O6/c1-20-6-8-22(9-7-20)16-36-31(40)27-5-3-4-26(37-27)19-43-32(41)28-14-25(17-38(28)21(2)39)24-12-13-29(44-33(34)35)30(15-24)42-18-23-10-11-23/h3-9,12-13,15,23,25,28,33H,10-11,14,16-19H2,1-2H3,(H,36,40)/t25-,28-/m1/s1.
What are the key properties of [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate?
[6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 607.65 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(4-methylphenyl)methylcarbamoyl]-2-pyridinyl]methyl (2R,4S)-1-acetyl-4-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157023203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).