[(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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

C20H21F2N7O2 — CID 170386661

IUPAC[(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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(F)=CC=CN1/N=C/[C@H]1c2nc[nH]c2CCN1C(=O)c1nnc(C(C)(C)F)o1
InChIInChI=1S/C20H21F2N7O2/c1-4-14-12(21)6-5-8-29(14)25-10-15-16-13(23-11-24-16)7-9-28(15)18(30)17-26-27-19(31-17)20(2,3)22/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,24)/b14-4-,25-10+/t15-/m0/s1
InChIKeyIXTYZDVQPPIHOR-GBSUWHHDSA-N
MW429.43 g/mol
LogP3.31
Rot. Bonds4

About [(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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-3-fluoro-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 170386661) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is [(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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-3-fluoro-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 CID170386661
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name[(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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(F)=CC=CN1/N=C/[C@H]1c2nc[nH]c2CCN1C(=O)c1nnc(C(C)(C)F)o1
InChIInChI=1S/C20H21F2N7O2/c1-4-14-12(21)6-5-8-29(14)25-10-15-16-13(23-11-24-16)7-9-28(15)18(30)17-26-27-19(31-17)20(2,3)22/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,24)/b14-4-,25-10+/t15-/m0/s1
InChIKeyIXTYZDVQPPIHOR-GBSUWHHDSA-N
XLogP3.31
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.31
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-3-fluoro-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-3-fluoro-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 170386661) is [(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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-3-fluoro-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-3-fluoro-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(F)=CC=CN1/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-3-fluoro-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 IXTYZDVQPPIHOR-GBSUWHHDSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-4-14-12(21)6-5-8-29(14)25-10-15-16-13(23-11-24-16)7-9-28(15)18(30)17-26-27-19(31-17)20(2,3)22/h4-6,8,10-11,15H,7,9H2,1-3H3,(H,23,24)/b14-4-,25-10+/t15-/m0/s1.
What are the key properties of [(4R)-4-[(E)-[(2Z)-2-ethylidene-3-fluoro-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-3-fluoro-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 429.43 g/mol, XLogP of 3.31, 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-3-fluoro-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 170386661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).