4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide

C33H42F2N4O3 — CID 10460866

About 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide

4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (PubChem CID 10460866) has the molecular formula C33H42F2N4O3 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
• PubChem CID: 10460866
• Molecular Formula: C33H42F2N4O3
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.32
• IUPAC Name: 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cccc(CC)c2)cc(C)n1
• InChI: InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)31-18-26(13-22(4)37-31)32(40)38-30(17-25-15-27(34)19-28(35)16-25)29(36)21-42-20-24-10-8-9-23(7-3)14-24/h8-10,13-16,18-19,29-30H,5-7,11-12,17,20-21,36H2,1-4H3,(H,38,40)/t29?,30-/m0/s1
• InChIKey: HGFREBFCLPZVHN-ZSXSBBPPSA-N
• XLogP: 5.38
• TPSA: 97.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?

The IUPAC name of 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide (CID 10460866) is 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide.

What is the SMILES notation for 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?

The canonical SMILES for 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(N)COCc2cccc(CC)c2)cc(C)n1.

What is the InChIKey of 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?

The InChIKey is HGFREBFCLPZVHN-ZSXSBBPPSA-N. The full InChI is InChI=1S/C33H42F2N4O3/c1-5-11-39(12-6-2)33(41)31-18-26(13-22(4)37-31)32(40)38-30(17-25-15-27(34)19-28(35)16-25)29(36)21-42-20-24-10-8-9-23(7-3)14-24/h8-10,13-16,18-19,29-30H,5-7,11-12,17,20-21,36H2,1-4H3,(H,38,40)/t29?,30-/m0/s1.

What are the key properties of 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide?

4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide has a molecular weight of 580.72 g/mol, XLogP of 5.38, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-2-N,2-N-dipropylpyridine-2,4-dicarboxamide is sourced from PubChem (CID 10460866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).