[(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone

C21H24FN7O2 — CID 170386372

IUPAC[(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
SMILESC/C=C1/C=CC=C(C)N1/N=C/[C@H]1c2nc[nH]c2CCN1C(=O)c1nnc(C(C)(C)F)o1
InChIInChI=1S/C21H24FN7O2/c1-5-14-8-6-7-13(2)29(14)25-11-16-17-15(23-12-24-17)9-10-28(16)19(30)18-26-27-20(31-18)21(3,4)22/h5-8,11-12,16H,9-10H2,1-4H3,(H,23,24)/b14-5-,25-11+/t16-/m0/s1
InChIKeyBRRHHACFPXITMW-RPPMKXQMSA-N
MW425.47 g/mol
LogP3.40
Rot. Bonds4

About [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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 170386372) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
PubChem CID170386372
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name[(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone
SMILESC/C=C1/C=CC=C(C)N1/N=C/[C@H]1c2nc[nH]c2CCN1C(=O)c1nnc(C(C)(C)F)o1
InChIInChI=1S/C21H24FN7O2/c1-5-14-8-6-7-13(2)29(14)25-11-16-17-15(23-12-24-17)9-10-28(16)19(30)18-26-27-20(31-18)21(3,4)22/h5-8,11-12,16H,9-10H2,1-4H3,(H,23,24)/b14-5-,25-11+/t16-/m0/s1
InChIKeyBRRHHACFPXITMW-RPPMKXQMSA-N
XLogP3.40
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone (CID 170386372) is [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]methanone is C/C=C1/C=CC=C(C)N1/N=C/[C@H]1c2nc[nH]c2CCN1C(=O)c1nnc(C(C)(C)F)o1.
What is the InChIKey of [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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 BRRHHACFPXITMW-RPPMKXQMSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-5-14-8-6-7-13(2)29(14)25-11-16-17-15(23-12-24-17)9-10-28(16)19(30)18-26-27-20(31-18)21(3,4)22/h5-8,11-12,16H,9-10H2,1-4H3,(H,23,24)/b14-5-,25-11+/t16-/m0/s1.
What are the key properties of [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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 425.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[(E)-[(2Z)-2-ethylidene-6-methyl-1-pyridinyl]iminomethyl]-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 170386372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).