[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone

C20H22FN7O2 — CID 169166402

IUPAC[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCC1=C/C=C\C(N)=C/C([C@H]2c3nc[nH]c3CCN2C(=O)c2nnc(C(C)(C)F)o2)=N\1
InChIInChI=1S/C20H22FN7O2/c1-11-5-4-6-12(22)9-14(25-11)16-15-13(23-10-24-15)7-8-28(16)18(29)17-26-27-19(30-17)20(2,3)21/h4-6,9-10,16H,7-8,22H2,1-3H3,(H,23,24)/b5-4-,6-4-,11-5-,12-6+,12-9+,14-9-,25-11-,25-14+/t16-/m0/s1
InChIKeyIWRHAFPSVZRSAV-CZIVNRSUSA-N
MW411.44 g/mol
LogP2.49
Rot. Bonds3

About [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone

[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone (PubChem CID 169166402) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
PubChem CID169166402
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC Name[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
SMILESCC1=C/C=C\C(N)=C/C([C@H]2c3nc[nH]c3CCN2C(=O)c2nnc(C(C)(C)F)o2)=N\1
InChIInChI=1S/C20H22FN7O2/c1-11-5-4-6-12(22)9-14(25-11)16-15-13(23-10-24-15)7-8-28(16)18(29)17-26-27-19(30-17)20(2,3)21/h4-6,9-10,16H,7-8,22H2,1-3H3,(H,23,24)/b5-4-,6-4-,11-5-,12-6+,12-9+,14-9-,25-11-,25-14+/t16-/m0/s1
InChIKeyIWRHAFPSVZRSAV-CZIVNRSUSA-N
XLogP2.49
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone?
The IUPAC name of [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone (CID 169166402) is [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone.
What is the SMILES notation for [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone?
The canonical SMILES for [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone is CC1=C/C=C\C(N)=C/C([C@H]2c3nc[nH]c3CCN2C(=O)c2nnc(C(C)(C)F)o2)=N\1.
What is the InChIKey of [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone?
The InChIKey is IWRHAFPSVZRSAV-CZIVNRSUSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-11-5-4-6-12(22)9-14(25-11)16-15-13(23-10-24-15)7-8-28(16)18(29)17-26-27-19(30-17)20(2,3)21/h4-6,9-10,16H,7-8,22H2,1-3H3,(H,23,24)/b5-4-,6-4-,11-5-,12-6+,12-9+,14-9-,25-11-,25-14+/t16-/m0/s1.
What are the key properties of [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone?
[(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone has a molecular weight of 411.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(3Z,5Z,7Z)-4-amino-8-methylazocin-2-yl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone is sourced from PubChem (CID 169166402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).