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

C19H22F3N5O2 — CID 174231184

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

2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (PubChem CID 174231184) has the molecular formula C19H22F3N5O2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
• PubChem CID: 174231184
• Molecular Formula: C19H22F3N5O2
• Molecular Weight: 409.41 g/mol
• Exact Mass: 409.17
• IUPAC Name: 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide
• SMILES: CC(C(=O)Nc1ccc(F)cn1)N1CCC(F)(F)[C@@H](c2c[nH]c(=O)c(CN)c2)C1
• InChI: InChI=1S/C19H22F3N5O2/c1-11(17(28)26-16-3-2-14(20)9-24-16)27-5-4-19(21,22)15(10-27)13-6-12(7-23)18(29)25-8-13/h2-3,6,8-9,11,15H,4-5,7,10,23H2,1H3,(H,25,29)(H,24,26,28)/t11?,15-/m1/s1
• InChIKey: FIMHDRAFSXEBNM-JOPIAHFSSA-N
• XLogP: 1.82
• TPSA: 104.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide (CID 174231184) is 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide.

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

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

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

The InChIKey is FIMHDRAFSXEBNM-JOPIAHFSSA-N. The full InChI is InChI=1S/C19H22F3N5O2/c1-11(17(28)26-16-3-2-14(20)9-24-16)27-5-4-19(21,22)15(10-27)13-6-12(7-23)18(29)25-8-13/h2-3,6,8-9,11,15H,4-5,7,10,23H2,1H3,(H,25,29)(H,24,26,28)/t11?,15-/m1/s1.

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

2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide has a molecular weight of 409.41 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[5-(aminomethyl)-6-oxo-1H-pyridin-3-yl]-4,4-difluoropiperidin-1-yl]-N-(5-fluoro-2-pyridinyl)propanamide is sourced from PubChem (CID 174231184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).