(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide

C26H32ClFN4O2S — CID 174229360

About (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide (PubChem CID 174229360) has the molecular formula C26H32ClFN4O2S and a molecular weight of 519.09 g/mol. Its IUPAC name is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide
• PubChem CID: 174229360
• Molecular Formula: C26H32ClFN4O2S
• Molecular Weight: 519.09 g/mol
• Exact Mass: 518.19
• IUPAC Name: (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC23CC(F)(C2)C3)s1
• InChI: InChI=1S/C26H32ClFN4O2S/c1-16-20(10-19(27)11-29-16)30-17(2)22-7-8-23(35-22)32(15-33)21(9-18-5-3-4-6-18)24(34)31-26-12-25(28,13-26)14-26/h7-8,10-11,15,17-18,21,30H,3-6,9,12-14H2,1-2H3,(H,31,34)/t17-,21-,25?,26?/m0/s1
• InChIKey: VANCLOMNFIYWBO-YUBWGTCGSA-N
• XLogP: 5.95
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.09
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?

The IUPAC name of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide (CID 174229360) is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide.

What is the SMILES notation for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?

The canonical SMILES for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)NC23CC(F)(C2)C3)s1.

What is the InChIKey of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?

The InChIKey is VANCLOMNFIYWBO-YUBWGTCGSA-N. The full InChI is InChI=1S/C26H32ClFN4O2S/c1-16-20(10-19(27)11-29-16)30-17(2)22-7-8-23(35-22)32(15-33)21(9-18-5-3-4-6-18)24(34)31-26-12-25(28,13-26)14-26/h7-8,10-11,15,17-18,21,30H,3-6,9,12-14H2,1-2H3,(H,31,34)/t17-,21-,25?,26?/m0/s1.

What are the key properties of (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide?

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide has a molecular weight of 519.09 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)propanamide is sourced from PubChem (CID 174229360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).