(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide

C24H24ClF2N3O3 — CID 50944100

IUPAC(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClF2N3O3/c25-17-5-1-4-15(12-17)23(32)30-11-3-7-21(30)24(33)29-10-2-6-20(29)22(31)28-14-16-8-9-18(26)13-19(16)27/h1,4-5,8-9,12-13,20-21H,2-3,6-7,10-11,14H2,(H,28,31)/t20-,21-/m0/s1
InChIKeyUHVKLFRELZNUKR-SFTDATJTSA-N
MW475.92 g/mol
LogP3.53
Rot. Bonds5

About (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 50944100) has the molecular formula C24H24ClF2N3O3 and a molecular weight of 475.92 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID50944100
Molecular FormulaC24H24ClF2N3O3
Molecular Weight475.92 g/mol
Exact Mass475.15
IUPAC Name(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C24H24ClF2N3O3/c25-17-5-1-4-15(12-17)23(32)30-11-3-7-21(30)24(33)29-10-2-6-20(29)22(31)28-14-16-8-9-18(26)13-19(16)27/h1,4-5,8-9,12-13,20-21H,2-3,6-7,10-11,14H2,(H,28,31)/t20-,21-/m0/s1
InChIKeyUHVKLFRELZNUKR-SFTDATJTSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.92
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Z944
CID 44540045
D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25011732
Jnj-63533054
CID 2548547
m-Chlorobenzylamide, 2
CID 44237081
(2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
CID 53249967
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
N-(2-Amino-2-oxoethyl)-3-chlorobenzamide
CID 676589
Dipeptidyl nitrile inhibitor, 1
CID 44224113
Dipeptidyl nitrile inhibitor, 7
CID 44224117
Dipeptidyl nitrile inhibitor, 8
CID 44224118
Dipeptidyl nitrile inhibitor, 9
CID 44224119
Dipeptidyl nitrile inhibitor, 10
CID 44224120

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 50944100) is (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is UHVKLFRELZNUKR-SFTDATJTSA-N. The full InChI is InChI=1S/C24H24ClF2N3O3/c25-17-5-1-4-15(12-17)23(32)30-11-3-7-21(30)24(33)29-10-2-6-20(29)22(31)28-14-16-8-9-18(26)13-19(16)27/h1,4-5,8-9,12-13,20-21H,2-3,6-7,10-11,14H2,(H,28,31)/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 475.92 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50944100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).