(2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide

C32H33ClF2N6O3 — CID 135233189

About (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 135233189) has the molecular formula C32H33ClF2N6O3 and a molecular weight of 623.10 g/mol. Its IUPAC name is (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 135233189
• Molecular Formula: C32H33ClF2N6O3
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.23
• IUPAC Name: (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide
• SMILES: CC(C)(C)c1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)[C@@H](c2ccccc2Cl)C(O)NC2CC(F)(F)C2)c1
• InChI: InChI=1S/C32H33ClF2N6O3/c1-31(2,3)19-7-6-8-22(15-19)40(29(44)25-11-12-26(42)41(25)30-37-14-13-20(18-36)39-30)27(23-9-4-5-10-24(23)33)28(43)38-21-16-32(34,35)17-21/h4-10,13-15,21,25,27-28,38,43H,11-12,16-17H2,1-3H3/t25-,27-,28?/m0/s1
• InChIKey: FQNCJKKFJIIIFQ-CBYROYASSA-N
• XLogP: 5.27
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide (CID 135233189) is (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide is CC(C)(C)c1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2nccc(C#N)n2)[C@@H](c2ccccc2Cl)C(O)NC2CC(F)(F)C2)c1.

What is the InChIKey of (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is FQNCJKKFJIIIFQ-CBYROYASSA-N. The full InChI is InChI=1S/C32H33ClF2N6O3/c1-31(2,3)19-7-6-8-22(15-19)40(29(44)25-11-12-26(42)41(25)30-37-14-13-20(18-36)39-30)27(23-9-4-5-10-24(23)33)28(43)38-21-16-32(34,35)17-21/h4-10,13-15,21,25,27-28,38,43H,11-12,16-17H2,1-3H3/t25-,27-,28?/m0/s1.

What are the key properties of (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 623.10 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-tert-butylphenyl)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-1-(4-cyanopyrimidin-2-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135233189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).