N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

C₁₈H₁₅F₃N₆O — CID 138507990

About N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide

N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (PubChem CID 138507990) has the molecular formula C₁₈H₁₅F₃N₆O and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• PubChem CID: 138507990
• Molecular Formula: C₁₈H₁₅F₃N₆O
• Molecular Weight: 388.35 g/mol
• Exact Mass: 388.13
• IUPAC Name: N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
• SMILES: N#Cc1ccc(C(=O)Nc2ccc(F)c(C3N=C(N)CCC3N(F)F)c2)nc1
• InChI: InChI=1S/C18H15F3N6O/c19-13-3-2-11(25-18(28)14-4-1-10(8-22)9-24-14)7-12(13)17-15(27(20)21)5-6-16(23)26-17/h1-4,7,9,15,17H,5-6H2,(H2,23,26)(H,25,28)
• InChIKey: LHGSPVXVMXRHAL-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 107.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.35
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The IUPAC name of N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide (CID 138507990) is N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide.

What is the SMILES notation for N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The canonical SMILES for N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is N#Cc1ccc(C(=O)Nc2ccc(F)c(C3N=C(N)CCC3N(F)F)c2)nc1.

What is the InChIKey of N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

The InChIKey is LHGSPVXVMXRHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O/c19-13-3-2-11(25-18(28)14-4-1-10(8-22)9-24-14)7-12(13)17-15(27(20)21)5-6-16(23)26-17/h1-4,7,9,15,17H,5-6H2,(H2,23,26)(H,25,28).

What are the key properties of N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide?

N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide has a molecular weight of 388.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-3-(difluoroamino)-2,3,4,5-tetrahydropyridin-2-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide is sourced from PubChem (CID 138507990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138507990 — identifiers, structure, computed properties (public domain)

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