2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide

C30H37F2N3O3 — CID 123622378

About 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide

2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide (PubChem CID 123622378) has the molecular formula C30H37F2N3O3 and a molecular weight of 525.64 g/mol. Its IUPAC name is 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide
• PubChem CID: 123622378
• Molecular Formula: C30H37F2N3O3
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.28
• IUPAC Name: 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide
• SMILES: Cc1ccc2ccc(CCC(F)(F)C(=O)NC(CN3CCCC3)C(O)c3ccc(OC(C)C)nc3)cc2c1
• InChI: InChI=1S/C30H37F2N3O3/c1-20(2)38-27-11-10-24(18-33-27)28(36)26(19-35-14-4-5-15-35)34-29(37)30(31,32)13-12-22-7-9-23-8-6-21(3)16-25(23)17-22/h6-11,16-18,20,26,28,36H,4-5,12-15,19H2,1-3H3,(H,34,37)
• InChIKey: YAPDSBGUKHUCJG-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide?

The IUPAC name of 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide (CID 123622378) is 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide.

What is the SMILES notation for 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide?

The canonical SMILES for 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide is Cc1ccc2ccc(CCC(F)(F)C(=O)NC(CN3CCCC3)C(O)c3ccc(OC(C)C)nc3)cc2c1.

What is the InChIKey of 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide?

The InChIKey is YAPDSBGUKHUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N3O3/c1-20(2)38-27-11-10-24(18-33-27)28(36)26(19-35-14-4-5-15-35)34-29(37)30(31,32)13-12-22-7-9-23-8-6-21(3)16-25(23)17-22/h6-11,16-18,20,26,28,36H,4-5,12-15,19H2,1-3H3,(H,34,37).

What are the key properties of 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide?

2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide has a molecular weight of 525.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-N-[1-hydroxy-1-(6-propan-2-yloxy-3-pyridinyl)-3-pyrrolidin-1-ylpropan-2-yl]-4-(7-methylnaphthalen-2-yl)butanamide is sourced from PubChem (CID 123622378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).