cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

C25H27F2N3O5 — CID 146265739

About cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 146265739) has the molecular formula C25H27F2N3O5 and a molecular weight of 487.50 g/mol. Its IUPAC name is cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
• PubChem CID: 146265739
• Molecular Formula: C25H27F2N3O5
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)[C@@H]3C[C@@H]3C(=O)O)C2)c(OC(F)F)n1
• InChI: InChI=1S/C25H27F2N3O5/c1-13(2)15-6-4-5-7-18(15)25(11-30(12-25)21(31)16-10-17(16)22(32)33)23(34)29-19-9-8-14(3)28-20(19)35-24(26)27/h4-9,13,16-17,24H,10-12H2,1-3H3,(H,29,34)(H,32,33)/t16-,17+/m1/s1
• InChIKey: HYENSTZVOBGNRQ-SJORKVTESA-N
• XLogP: 3.55
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 146265739) is cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)[C@@H]3C[C@@H]3C(=O)O)C2)c(OC(F)F)n1.

What is the InChIKey of cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?

The InChIKey is HYENSTZVOBGNRQ-SJORKVTESA-N. The full InChI is InChI=1S/C25H27F2N3O5/c1-13(2)15-6-4-5-7-18(15)25(11-30(12-25)21(31)16-10-17(16)22(32)33)23(34)29-19-9-8-14(3)28-20(19)35-24(26)27/h4-9,13,16-17,24H,10-12H2,1-3H3,(H,29,34)(H,32,33)/t16-,17+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid?

cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 487.50 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[3-[[2-(difluoromethoxy)-6-methyl-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146265739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).