(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide

C27H30F3N5O3 — CID 163238304

About (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide

(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide (PubChem CID 163238304) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide
• PubChem CID: 163238304
• Molecular Formula: C27H30F3N5O3
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.23
• IUPAC Name: (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide
• SMILES: C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CN(C)C)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1
• InChI: InChI=1S/C27H30F3N5O3/c1-17(35-11-10-27(29,30)22(16-35)18-4-9-25(36)32-13-18)26(37)33-24-8-6-21(14-31-24)38-23-7-5-20(28)12-19(23)15-34(2)3/h4-9,12-14,17,22H,10-11,15-16H2,1-3H3,(H,32,36)(H,31,33,37)/t17-,22+/m0/s1
• InChIKey: HUNOCONSBBPEIF-HTAPYJJXSA-N
• XLogP: 4.21
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide?

The IUPAC name of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide (CID 163238304) is (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide.

What is the SMILES notation for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide?

The canonical SMILES for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide is C[C@@H](C(=O)Nc1ccc(Oc2ccc(F)cc2CN(C)C)cn1)N1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1.

What is the InChIKey of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide?

The InChIKey is HUNOCONSBBPEIF-HTAPYJJXSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-17(35-11-10-27(29,30)22(16-35)18-4-9-25(36)32-13-18)26(37)33-24-8-6-21(14-31-24)38-23-7-5-20(28)12-19(23)15-34(2)3/h4-9,12-14,17,22H,10-11,15-16H2,1-3H3,(H,32,36)(H,31,33,37)/t17-,22+/m0/s1.

What are the key properties of (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide?

(2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide has a molecular weight of 529.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]-N-[5-[2-[(dimethylamino)methyl]-4-fluorophenoxy]-2-pyridinyl]propanamide is sourced from PubChem (CID 163238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).