N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

C28H31F3N4O4 — CID 123646132

About N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide

N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 123646132) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 123646132
• Molecular Formula: C28H31F3N4O4
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.23
• IUPAC Name: N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide
• SMILES: COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(N)CC(C(C)C)O3)ccc2F)c(F)c1
• InChI: InChI=1S/C28H31F3N4O4/c1-15(2)24-10-16(32)11-25(39-24)18-6-7-33-14-23(18)35-28(36)22-5-4-19(29)27(34-22)26-20(30)12-17(13-21(26)31)38-9-8-37-3/h4-7,12-16,24-25H,8-11,32H2,1-3H3,(H,35,36)
• InChIKey: SADCAYGIMUDEHE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide (CID 123646132) is N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is COCCOc1cc(F)c(-c2nc(C(=O)Nc3cnccc3C3CC(N)CC(C(C)C)O3)ccc2F)c(F)c1.

What is the InChIKey of N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is SADCAYGIMUDEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-15(2)24-10-16(32)11-25(39-24)18-6-7-33-14-23(18)35-28(36)22-5-4-19(29)27(34-22)26-20(30)12-17(13-21(26)31)38-9-8-37-3/h4-7,12-16,24-25H,8-11,32H2,1-3H3,(H,35,36).

What are the key properties of N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide?

N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-6-propan-2-yloxan-2-yl)-3-pyridinyl]-6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123646132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).