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

C19H18ClF4N3O4 — CID 23000609

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

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic acid (PubChem CID 23000609) has the molecular formula C19H18ClF4N3O4 and a molecular weight of 463.82 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]acetic 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]acetic acid
• PubChem CID: 23000609
• Molecular Formula: C19H18ClF4N3O4
• Molecular Weight: 463.82 g/mol
• Exact Mass: 463.09
• IUPAC Name: 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic acid
• SMILES: CC(C)(C)OC(=O)N(CC(F)(F)c1ccccn1)c1nc(F)c(Cl)c(CC(=O)O)c1F
• InChI: InChI=1S/C19H18ClF4N3O4/c1-18(2,3)31-17(30)27(9-19(23,24)11-6-4-5-7-25-11)16-14(21)10(8-12(28)29)13(20)15(22)26-16/h4-7H,8-9H2,1-3H3,(H,28,29)
• InChIKey: BNDFXDKXWJJJOR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.82
LogP ≤ 5	4.57
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]acetic 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]acetic acid (CID 23000609) is 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic 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]acetic 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]acetic acid is CC(C)(C)OC(=O)N(CC(F)(F)c1ccccn1)c1nc(F)c(Cl)c(CC(=O)O)c1F.

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]acetic acid?

The InChIKey is BNDFXDKXWJJJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O4/c1-18(2,3)31-17(30)27(9-19(23,24)11-6-4-5-7-25-11)16-14(21)10(8-12(28)29)13(20)15(22)26-16/h4-7H,8-9H2,1-3H3,(H,28,29).

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]acetic acid?

2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetic acid has a molecular weight of 463.82 g/mol, XLogP of 4.57, 6 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]acetic acid is sourced from PubChem (CID 23000609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).