2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

C26H25F6N5O3 — CID 175468582

About 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide

2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (PubChem CID 175468582) has the molecular formula C26H25F6N5O3 and a molecular weight of 569.51 g/mol. Its IUPAC name is 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• PubChem CID: 175468582
• Molecular Formula: C26H25F6N5O3
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.19
• IUPAC Name: 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide
• SMILES: CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2c[nH]c(=O)c([C@](N)(F)C(F)F)c2)C1
• InChI: InChI=1S/C26H25F6N5O3/c1-14(22(38)36-21-7-6-18(12-34-21)40-17-4-2-16(27)3-5-17)37-9-8-25(30,31)20(13-37)15-10-19(23(39)35-11-15)26(32,33)24(28)29/h2-7,10-12,14,20,24H,8-9,13,33H2,1H3,(H,35,39)(H,34,36,38)/t14?,20?,26-/m1/s1
• InChIKey: NXPNIMCUIPBPMR-BBIJVUFNSA-N
• XLogP: 4.50
• TPSA: 113.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide (CID 175468582) is 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide.

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

The canonical SMILES for 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is CC(C(=O)Nc1ccc(Oc2ccc(F)cc2)cn1)N1CCC(F)(F)C(c2c[nH]c(=O)c([C@](N)(F)C(F)F)c2)C1.

What is the InChIKey of 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide?

The InChIKey is NXPNIMCUIPBPMR-BBIJVUFNSA-N. The full InChI is InChI=1S/C26H25F6N5O3/c1-14(22(38)36-21-7-6-18(12-34-21)40-17-4-2-16(27)3-5-17)37-9-8-25(30,31)20(13-37)15-10-19(23(39)35-11-15)26(32,33)24(28)29/h2-7,10-12,14,20,24H,8-9,13,33H2,1H3,(H,35,39)(H,34,36,38)/t14?,20?,26-/m1/s1.

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

2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide has a molecular weight of 569.51 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[(1S)-1-amino-1,2,2-trifluoroethyl]-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-[5-(4-fluorophenoxy)-2-pyridinyl]propanamide is sourced from PubChem (CID 175468582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).