1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

C23H30F2N4O3 — CID 146265857

About 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide

1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (PubChem CID 146265857) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• PubChem CID: 146265857
• Molecular Formula: C23H30F2N4O3
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.23
• IUPAC Name: 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C[C@@H](O)CN)C2)c(OC(F)F)n1
• InChI: InChI=1S/C23H30F2N4O3/c1-14(2)17-6-4-5-7-18(17)23(12-29(13-23)11-16(30)10-26)21(31)28-19-9-8-15(3)27-20(19)32-22(24)25/h4-9,14,16,22,30H,10-13,26H2,1-3H3,(H,28,31)/t16-/m0/s1
• InChIKey: NCLMGYMVCGLVPA-INIZCTEOSA-N
• XLogP: 2.63
• TPSA: 100.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The IUPAC name of 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide (CID 146265857) is 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C[C@@H](O)CN)C2)c(OC(F)F)n1.

What is the InChIKey of 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

The InChIKey is NCLMGYMVCGLVPA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-14(2)17-6-4-5-7-18(17)23(12-29(13-23)11-16(30)10-26)21(31)28-19-9-8-15(3)27-20(19)32-22(24)25/h4-9,14,16,22,30H,10-13,26H2,1-3H3,(H,28,31)/t16-/m0/s1.

What are the key properties of 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide?

1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 2.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-amino-2-hydroxypropyl]-N-[2-(difluoromethoxy)-6-methyl-3-pyridinyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide is sourced from PubChem (CID 146265857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).