(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine

C19H29F2N3 — CID 139453699

IUPAC(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
SMILESCC1CC(C2NCCC=C2[C@@H]2CCC3NC(F)CN3C2)C=CC1F
InChIInChI=1S/C19H29F2N3/c1-12-9-13(4-6-16(12)20)19-15(3-2-8-22-19)14-5-7-18-23-17(21)11-24(18)10-14/h3-4,6,12-14,16-19,22-23H,2,5,7-11H2,1H3/t12?,13?,14-,16?,17?,18?,19?/m1/s1
InChIKeyVAEOQKLYPMRBII-YQEVFSEFSA-N
MW337.46 g/mol
LogP2.76
Rot. Bonds2

About (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine

(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine (PubChem CID 139453699) has the molecular formula C19H29F2N3 and a molecular weight of 337.46 g/mol. Its IUPAC name is (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
PubChem CID139453699
Molecular FormulaC19H29F2N3
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
SMILESCC1CC(C2NCCC=C2[C@@H]2CCC3NC(F)CN3C2)C=CC1F
InChIInChI=1S/C19H29F2N3/c1-12-9-13(4-6-16(12)20)19-15(3-2-8-22-19)14-5-7-18-23-17(21)11-24(18)10-14/h3-4,6,12-14,16-19,22-23H,2,5,7-11H2,1H3/t12?,13?,14-,16?,17?,18?,19?/m1/s1
InChIKeyVAEOQKLYPMRBII-YQEVFSEFSA-N
XLogP2.76
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine?
The IUPAC name of (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine (CID 139453699) is (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine.
What is the SMILES notation for (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine?
The canonical SMILES for (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine is CC1CC(C2NCCC=C2[C@@H]2CCC3NC(F)CN3C2)C=CC1F.
What is the InChIKey of (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine?
The InChIKey is VAEOQKLYPMRBII-YQEVFSEFSA-N. The full InChI is InChI=1S/C19H29F2N3/c1-12-9-13(4-6-16(12)20)19-15(3-2-8-22-19)14-5-7-18-23-17(21)11-24(18)10-14/h3-4,6,12-14,16-19,22-23H,2,5,7-11H2,1H3/t12?,13?,14-,16?,17?,18?,19?/m1/s1.
What are the key properties of (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine?
(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine has a molecular weight of 337.46 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 139453699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).