2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid

C21H22ClF4N3O4 — CID 70031845

About 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid (PubChem CID 70031845) has the molecular formula C21H22ClF4N3O4 and a molecular weight of 491.87 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid
• PubChem CID: 70031845
• Molecular Formula: C21H22ClF4N3O4
• Molecular Weight: 491.87 g/mol
• Exact Mass: 491.12
• IUPAC Name: 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid
• SMILES: CCC(C(=O)O)c1c(F)c(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)nc(F)c1Cl
• InChI: InChI=1S/C21H22ClF4N3O4/c1-5-11(18(30)31)13-14(22)16(24)28-17(15(13)23)29(19(32)33-20(2,3)4)10-21(25,26)12-8-6-7-9-27-12/h6-9,11H,5,10H2,1-4H3,(H,30,31)
• InChIKey: SGZOEVRCYUBSFH-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.87
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid?

The IUPAC name of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid (CID 70031845) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid.

What is the SMILES notation for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid?

The canonical SMILES for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid is CCC(C(=O)O)c1c(F)c(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)nc(F)c1Cl.

What is the InChIKey of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid?

The InChIKey is SGZOEVRCYUBSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4N3O4/c1-5-11(18(30)31)13-14(22)16(24)28-17(15(13)23)29(19(32)33-20(2,3)4)10-21(25,26)12-8-6-7-9-27-12/h6-9,11H,5,10H2,1-4H3,(H,30,31).

What are the key properties of 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid?

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid has a molecular weight of 491.87 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]butanoic acid is sourced from PubChem (CID 70031845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).