N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

C17H19ClF3N7O2 — CID 126754837

About N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide

N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (PubChem CID 126754837) has the molecular formula C17H19ClF3N7O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
• PubChem CID: 126754837
• Molecular Formula: C17H19ClF3N7O2
• Molecular Weight: 445.83 g/mol
• Exact Mass: 445.12
• IUPAC Name: N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
• SMILES: NN[C@@H](N)C[C@@](NC(N)=O)(c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F)C(F)F
• InChI: InChI=1S/C17H19ClF3N7O2/c18-8-1-4-12(25-7-8)14(29)26-9-2-3-11(19)10(5-9)17(15(20)21,27-16(23)30)6-13(22)28-24/h1-5,7,13,15,28H,6,22,24H2,(H,26,29)(H3,23,27,30)/t13-,17-/m1/s1
• InChIKey: GOOGPWYEASGBJM-CXAGYDPISA-N
• XLogP: 1.39
• TPSA: 161.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.83
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?

The IUPAC name of N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide (CID 126754837) is N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?

The canonical SMILES for N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is NN[C@@H](N)C[C@@](NC(N)=O)(c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F)C(F)F.

What is the InChIKey of N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?

The InChIKey is GOOGPWYEASGBJM-CXAGYDPISA-N. The full InChI is InChI=1S/C17H19ClF3N7O2/c18-8-1-4-12(25-7-8)14(29)26-9-2-3-11(19)10(5-9)17(15(20)21,27-16(23)30)6-13(22)28-24/h1-5,7,13,15,28H,6,22,24H2,(H,26,29)(H3,23,27,30)/t13-,17-/m1/s1.

What are the key properties of N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide?

N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 445.83 g/mol, XLogP of 1.39, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4R)-4-amino-2-(carbamoylamino)-1,1-difluoro-4-hydrazinylbutan-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 126754837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).