[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone

C26H35FN4O2 — CID 158303428

IUPAC[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1CN1CCC(F)CC1)n1cncc1C(=O)N1CCC2CCCO[C@@H]2C1
InChIInChI=1S/C26H35FN4O2/c1-19(23-7-3-2-5-21(23)16-29-11-9-22(27)10-12-29)31-18-28-15-24(31)26(32)30-13-8-20-6-4-14-33-25(20)17-30/h2-3,5,7,15,18-20,22,25H,4,6,8-14,16-17H2,1H3/t19-,20?,25+/m0/s1
InChIKeyHAUNDGISZPQCFT-GLCHINNNSA-N
MW454.59 g/mol
LogP4.07
Rot. Bonds5

About [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone

[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone (PubChem CID 158303428) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone.

Molecular Properties

Compound Name[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
PubChem CID158303428
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone
SMILESC[C@@H](c1ccccc1CN1CCC(F)CC1)n1cncc1C(=O)N1CCC2CCCO[C@@H]2C1
InChIInChI=1S/C26H35FN4O2/c1-19(23-7-3-2-5-21(23)16-29-11-9-22(27)10-12-29)31-18-28-15-24(31)26(32)30-13-8-20-6-4-14-33-25(20)17-30/h2-3,5,7,15,18-20,22,25H,4,6,8-14,16-17H2,1H3/t19-,20?,25+/m0/s1
InChIKeyHAUNDGISZPQCFT-GLCHINNNSA-N
XLogP4.07
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone?
The IUPAC name of [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone (CID 158303428) is [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone.
What is the SMILES notation for [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone?
The canonical SMILES for [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone is C[C@@H](c1ccccc1CN1CCC(F)CC1)n1cncc1C(=O)N1CCC2CCCO[C@@H]2C1.
What is the InChIKey of [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone?
The InChIKey is HAUNDGISZPQCFT-GLCHINNNSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-19(23-7-3-2-5-21(23)16-29-11-9-22(27)10-12-29)31-18-28-15-24(31)26(32)30-13-8-20-6-4-14-33-25(20)17-30/h2-3,5,7,15,18-20,22,25H,4,6,8-14,16-17H2,1H3/t19-,20?,25+/m0/s1.
What are the key properties of [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone?
[(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone has a molecular weight of 454.59 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-2,3,4,4a,5,6,8,8a-octahydropyrano[2,3-c]pyridin-7-yl]-[3-[(1S)-1-[2-[(4-fluoropiperidin-1-yl)methyl]phenyl]ethyl]imidazol-4-yl]methanone is sourced from PubChem (CID 158303428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).