(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

C30H25ClF2N6O3 — CID 144779480

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 144779480) has the molecular formula C30H25ClF2N6O3 and a molecular weight of 591.02 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 144779480
• Molecular Formula: C30H25ClF2N6O3
• Molecular Weight: 591.02 g/mol
• Exact Mass: 590.16
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@@H](c2ccccc2Cl)C(O)NC2CC(F)(F)C2)c1
• InChI: InChI=1S/C30H25ClF2N6O3/c31-23-7-2-1-6-22(23)27(28(41)37-20-14-30(32,33)15-20)38(21-5-3-4-18(12-21)16-34)29(42)24-8-9-26(40)39(24)25-13-19(17-35)10-11-36-25/h1-7,10-13,20,24,27-28,37,41H,8-9,14-15H2/t24-,27-,28?/m0/s1
• InChIKey: HOSJNQIENZCWJQ-USLGXFOBSA-N
• XLogP: 4.45
• TPSA: 133.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.02
LogP ≤ 5	4.45
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-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide (CID 144779480) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1cccc(N(C(=O)[C@@H]2CCC(=O)N2c2cc(C#N)ccn2)[C@@H](c2ccccc2Cl)C(O)NC2CC(F)(F)C2)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HOSJNQIENZCWJQ-USLGXFOBSA-N. The full InChI is InChI=1S/C30H25ClF2N6O3/c31-23-7-2-1-6-22(23)27(28(41)37-20-14-30(32,33)15-20)38(21-5-3-4-18(12-21)16-34)29(42)24-8-9-26(40)39(24)25-13-19(17-35)10-11-36-25/h1-7,10-13,20,24,27-28,37,41H,8-9,14-15H2/t24-,27-,28?/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 591.02 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-hydroxyethyl]-N-(3-cyanophenyl)-1-(4-cyano-2-pyridinyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 144779480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).