6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide

C25H20F3N3O3 — CID 56599948

IUPAC6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2
InChIInChI=1S/C25H20F3N3O3/c1-13-20(32)11-21(34-25(13)8-9-25)14-7-10-29-12-19(14)31-24(33)18-6-5-17(28)23(30-18)22-15(26)3-2-4-16(22)27/h2-7,10,12,20-21,32H,1,8-9,11H2,(H,31,33)/t20-,21-/m0/s1
InChIKeyHCLBAUIZYJAUQO-SFTDATJTSA-N
MW467.45 g/mol
LogP4.72
Rot. Bonds4

About 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide

6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide (PubChem CID 56599948) has the molecular formula C25H20F3N3O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
PubChem CID56599948
Molecular FormulaC25H20F3N3O3
Molecular Weight467.45 g/mol
Exact Mass467.15
IUPAC Name6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide
SMILESC=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2
InChIInChI=1S/C25H20F3N3O3/c1-13-20(32)11-21(34-25(13)8-9-25)14-7-10-29-12-19(14)31-24(33)18-6-5-17(28)23(30-18)22-15(26)3-2-4-16(22)27/h2-7,10,12,20-21,32H,1,8-9,11H2,(H,31,33)/t20-,21-/m0/s1
InChIKeyHCLBAUIZYJAUQO-SFTDATJTSA-N
XLogP4.72
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide (CID 56599948) is 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide is C=C1[C@@H](O)C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)OC12CC2.
What is the InChIKey of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide?
The InChIKey is HCLBAUIZYJAUQO-SFTDATJTSA-N. The full InChI is InChI=1S/C25H20F3N3O3/c1-13-20(32)11-21(34-25(13)8-9-25)14-7-10-29-12-19(14)31-24(33)18-6-5-17(28)23(30-18)22-15(26)3-2-4-16(22)27/h2-7,10,12,20-21,32H,1,8-9,11H2,(H,31,33)/t20-,21-/m0/s1.
What are the key properties of 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide?
6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide has a molecular weight of 467.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-5-fluoro-N-[4-[(5S,7S)-7-hydroxy-8-methylidene-4-oxaspiro[2.5]octan-5-yl]-3-pyridinyl]pyridine-2-carboxamide is sourced from PubChem (CID 56599948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).