4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C23H26ClF2NO2 — CID 135357503

About 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 135357503) has the molecular formula C23H26ClF2NO2 and a molecular weight of 421.92 g/mol. Its IUPAC name is 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 135357503
• Molecular Formula: C23H26ClF2NO2
• Molecular Weight: 421.92 g/mol
• Exact Mass: 421.16
• IUPAC Name: 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.Fc1cc(Cl)c(F)cn1
• InChI: InChI=1S/C18H24O2.C5H2ClF2N/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;6-3-1-5(8)9-2-4(3)7/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-2H/t14-,15-,16+,17+,18+;/m1./s1
• InChIKey: ZULKCZBOZSXFJH-CMZLOHJFSA-N
• XLogP: 5.62
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.92
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 135357503) is 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.Fc1cc(Cl)c(F)cn1.

What is the InChIKey of 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is ZULKCZBOZSXFJH-CMZLOHJFSA-N. The full InChI is InChI=1S/C18H24O2.C5H2ClF2N/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;6-3-1-5(8)9-2-4(3)7/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1-2H/t14-,15-,16+,17+,18+;/m1./s1.

What are the key properties of 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?

4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 421.92 g/mol, XLogP of 5.62, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2,5-difluoropyridine;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 135357503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).