6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide

C28H30F3N3O4 — CID 66655076

IUPAC6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)N(c3cccnc3)C3CCCCO3)c(C(C)C)cc2F)c(F)c1
InChIInChI=1S/C28H30F3N3O4/c1-17(2)20-15-23(31)27(25-21(29)13-19(14-22(25)30)37-12-11-36-3)33-26(20)28(35)34(18-7-6-9-32-16-18)24-8-4-5-10-38-24/h6-7,9,13-17,24H,4-5,8,10-12H2,1-3H3
InChIKeyBYHFINLRWZSMHT-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.88
Rot. Bonds9

About 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide

6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide (PubChem CID 66655076) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide
PubChem CID66655076
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Name6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide
SMILESCOCCOc1cc(F)c(-c2nc(C(=O)N(c3cccnc3)C3CCCCO3)c(C(C)C)cc2F)c(F)c1
InChIInChI=1S/C28H30F3N3O4/c1-17(2)20-15-23(31)27(25-21(29)13-19(14-22(25)30)37-12-11-36-3)33-26(20)28(35)34(18-7-6-9-32-16-18)24-8-4-5-10-38-24/h6-7,9,13-17,24H,4-5,8,10-12H2,1-3H3
InChIKeyBYHFINLRWZSMHT-UHFFFAOYSA-N
XLogP5.88
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide?
The IUPAC name of 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide (CID 66655076) is 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide.
What is the SMILES notation for 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide?
The canonical SMILES for 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide is COCCOc1cc(F)c(-c2nc(C(=O)N(c3cccnc3)C3CCCCO3)c(C(C)C)cc2F)c(F)c1.
What is the InChIKey of 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide?
The InChIKey is BYHFINLRWZSMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-17(2)20-15-23(31)27(25-21(29)13-19(14-22(25)30)37-12-11-36-3)33-26(20)28(35)34(18-7-6-9-32-16-18)24-8-4-5-10-38-24/h6-7,9,13-17,24H,4-5,8,10-12H2,1-3H3.
What are the key properties of 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide?
6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-5-fluoro-N-(oxan-2-yl)-3-propan-2-yl-N-pyridin-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 66655076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).