2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid

C22H22F2N6O4 — CID 68682101

About 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid

2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid (PubChem CID 68682101) has the molecular formula C22H22F2N6O4 and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid
• PubChem CID: 68682101
• Molecular Formula: C22H22F2N6O4
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.17
• IUPAC Name: 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid
• SMILES: Cc1cc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cnc1N1CCC(CC(=O)O)CC1
• InChI: InChI=1S/C22H22F2N6O4/c1-12-8-15(11-25-19(12)30-6-4-13(5-7-30)9-18(31)32)26-20(33)21-28-29-22(34-21)27-14-2-3-16(23)17(24)10-14/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,26,33)(H,27,29)(H,31,32)
• InChIKey: CCUFJLDASIHLNJ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 133.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid (CID 68682101) is 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid is Cc1cc(NC(=O)c2nnc(Nc3ccc(F)c(F)c3)o2)cnc1N1CCC(CC(=O)O)CC1.

What is the InChIKey of 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid?

The InChIKey is CCUFJLDASIHLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O4/c1-12-8-15(11-25-19(12)30-6-4-13(5-7-30)9-18(31)32)26-20(33)21-28-29-22(34-21)27-14-2-3-16(23)17(24)10-14/h2-3,8,10-11,13H,4-7,9H2,1H3,(H,26,33)(H,27,29)(H,31,32).

What are the key properties of 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid?

2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid has a molecular weight of 472.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-[[5-(3,4-difluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-3-methyl-2-pyridinyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 68682101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).