(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide

C28H38ClN7O2S — CID 174228821

About (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide (PubChem CID 174228821) has the molecular formula C28H38ClN7O2S and a molecular weight of 572.18 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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
• PubChem CID: 174228821
• Molecular Formula: C28H38ClN7O2S
• Molecular Weight: 572.18 g/mol
• Exact Mass: 571.25
• IUPAC Name: (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide
• SMILES: Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)Nc2cnn(CCN(C)C)c2)s1
• InChI: InChI=1S/C28H38ClN7O2S/c1-19-24(14-22(29)15-30-19)32-20(2)26-9-10-27(39-26)36(18-37)25(13-21-7-5-6-8-21)28(38)33-23-16-31-35(17-23)12-11-34(3)4/h9-10,14-18,20-21,25,32H,5-8,11-13H2,1-4H3,(H,33,38)/t20-,25-/m0/s1
• InChIKey: NUQYGXSEUSKVEO-CPJSRVTESA-N
• XLogP: 5.59
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.18
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide (CID 174228821) is (2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide is Cc1ncc(Cl)cc1N[C@@H](C)c1ccc(N(C=O)[C@@H](CC2CCCC2)C(=O)Nc2cnn(CCN(C)C)c2)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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?

The InChIKey is NUQYGXSEUSKVEO-CPJSRVTESA-N. The full InChI is InChI=1S/C28H38ClN7O2S/c1-19-24(14-22(29)15-30-19)32-20(2)26-9-10-27(39-26)36(18-37)25(13-21-7-5-6-8-21)28(38)33-23-16-31-35(17-23)12-11-34(3)4/h9-10,14-18,20-21,25,32H,5-8,11-13H2,1-4H3,(H,33,38)/t20-,25-/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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide?

(2S)-2-[[5-[(1S)-1-[(5-chloro-2-methyl-3-pyridinyl)amino]ethyl]thiophen-2-yl]-formylamino]-3-cyclopentyl-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide has a molecular weight of 572.18 g/mol, XLogP of 5.59, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]propanamide is sourced from PubChem (CID 174228821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).