(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C32H33F3N4O3 — CID 144779464

IUPAC(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@H](c1ccccc1C)N(C(=O)[C@@H]1CCC(=O)N1c1ncccc1C)c1cccc(F)c1)C1CC(F)(F)C1
InChIInChI=1S/C32H33F3N4O3/c1-4-37(24-18-32(34,35)19-24)31(42)28(25-13-6-5-9-20(25)2)38(23-12-7-11-22(33)17-23)30(41)26-14-15-27(40)39(26)29-21(3)10-8-16-36-29/h5-13,16-17,24,26,28H,4,14-15,18-19H2,1-3H3/t26-,28-/m0/s1
InChIKeyWWGCLFGUUKZVOS-XCZPVHLTSA-N
MW578.64 g/mol
LogP5.75
Rot. Bonds8

About (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 144779464) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID144779464
Molecular FormulaC32H33F3N4O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Name(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
SMILESCCN(C(=O)[C@H](c1ccccc1C)N(C(=O)[C@@H]1CCC(=O)N1c1ncccc1C)c1cccc(F)c1)C1CC(F)(F)C1
InChIInChI=1S/C32H33F3N4O3/c1-4-37(24-18-32(34,35)19-24)31(42)28(25-13-6-5-9-20(25)2)38(23-12-7-11-22(33)17-23)30(41)26-14-15-27(40)39(26)29-21(3)10-8-16-36-29/h5-13,16-17,24,26,28H,4,14-15,18-19H2,1-3H3/t26-,28-/m0/s1
InChIKeyWWGCLFGUUKZVOS-XCZPVHLTSA-N
XLogP5.75
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 144779464) is (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is CCN(C(=O)[C@H](c1ccccc1C)N(C(=O)[C@@H]1CCC(=O)N1c1ncccc1C)c1cccc(F)c1)C1CC(F)(F)C1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WWGCLFGUUKZVOS-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-4-37(24-18-32(34,35)19-24)31(42)28(25-13-6-5-9-20(25)2)38(23-12-7-11-22(33)17-23)30(41)26-14-15-27(40)39(26)29-21(3)10-8-16-36-29/h5-13,16-17,24,26,28H,4,14-15,18-19H2,1-3H3/t26-,28-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3,3-difluorocyclobutyl)-ethylamino]-1-(2-methylphenyl)-2-oxoethyl]-N-(3-fluorophenyl)-1-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 144779464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).