6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide

C28H28F3N3O5 — CID 70660752

About 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide

6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (PubChem CID 70660752) has the molecular formula C28H28F3N3O5 and a molecular weight of 543.54 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 70660752
• Molecular Formula: C28H28F3N3O5
• Molecular Weight: 543.54 g/mol
• Exact Mass: 543.20
• IUPAC Name: 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
• SMILES: C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)COC4)cc3F)n2)C[C@H](O)[C@@]1(C)O
• InChI: InChI=1S/C28H28F3N3O5/c1-14-7-15(8-23(35)27(14,2)37)17-5-6-32-11-22(17)34-26(36)21-4-3-18(29)25(33-21)24-19(30)9-16(10-20(24)31)28(38)12-39-13-28/h3-6,9-11,14-15,23,35,37-38H,7-8,12-13H2,1-2H3,(H,34,36)/t14-,15+,23+,27+/m1/s1
• InChIKey: RXXQSBLNYBHJJG-MHXXTIGSSA-N
• XLogP: 3.66
• TPSA: 124.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.54
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide (CID 70660752) is 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is C[C@@H]1C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)COC4)cc3F)n2)C[C@H](O)[C@@]1(C)O.

What is the InChIKey of 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is RXXQSBLNYBHJJG-MHXXTIGSSA-N. The full InChI is InChI=1S/C28H28F3N3O5/c1-14-7-15(8-23(35)27(14,2)37)17-5-6-32-11-22(17)34-26(36)21-4-3-18(29)25(33-21)24-19(30)9-16(10-20(24)31)28(38)12-39-13-28/h3-6,9-11,14-15,23,35,37-38H,7-8,12-13H2,1-2H3,(H,34,36)/t14-,15+,23+,27+/m1/s1.

What are the key properties of 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide?

6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 543.54 g/mol, XLogP of 3.66, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-difluoro-4-(3-hydroxyoxetan-3-yl)phenyl]-N-[4-[(1S,3S,4S,5R)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 70660752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).