(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C25H27F2N3O4 — CID 50985870

IUPAC(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C25H27F2N3O4/c1-34-17-7-2-6-16(14-17)15-28-23(31)20-10-4-12-29(20)24(32)21-11-5-13-30(21)25(33)22-18(26)8-3-9-19(22)27/h2-3,6-9,14,20-21H,4-5,10-13,15H2,1H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyPANLJVSHUSBAKG-SFTDATJTSA-N
MW471.50 g/mol
LogP2.89
Rot. Bonds6

About (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50985870) has the molecular formula C25H27F2N3O4 and a molecular weight of 471.50 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50985870
Molecular FormulaC25H27F2N3O4
Molecular Weight471.50 g/mol
Exact Mass471.20
IUPAC Name(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C25H27F2N3O4/c1-34-17-7-2-6-16(14-17)15-28-23(31)20-10-4-12-29(20)24(32)21-11-5-13-30(21)25(33)22-18(26)8-3-9-19(22)27/h2-3,6-9,14,20-21H,4-5,10-13,15H2,1H3,(H,28,31)/t20-,21-/m0/s1
InChIKeyPANLJVSHUSBAKG-SFTDATJTSA-N
XLogP2.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R)-1-benzoylpiperidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 50985907
(2R)-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049779
(2R)-1-[(2R)-1-(2-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 51049738
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
(2R)-N-benzyl-1-[(2R)-1-(4-fluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049765
(2S)-2-N-[(2-fluorophenyl)methyl]-1-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1433453
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
2-[2-[(2,6-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 67810813
(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985877
(2S)-N-benzyl-1-[(2R)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049748
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 50985870) is (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2c(F)cccc2F)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is PANLJVSHUSBAKG-SFTDATJTSA-N. The full InChI is InChI=1S/C25H27F2N3O4/c1-34-17-7-2-6-16(14-17)15-28-23(31)20-10-4-12-29(20)24(32)21-11-5-13-30(21)25(33)22-18(26)8-3-9-19(22)27/h2-3,6-9,14,20-21H,4-5,10-13,15H2,1H3,(H,28,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).